1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen

C84H127F4N15O7S3 — CID 157350463

IUPAC1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen
SMILESCC(=O)CN1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1.CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC3CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C.CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CCF)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H40FN5O2S.C28H38FN5O3S.C27H37F2N5O2S.6H2/c1-19-27(20(2)36)38-29(31-19)33-28(37)32-26-11-13-35(15-22-5-6-22)18-24(26)17-34-12-3-4-23(16-34)14-21-7-9-25(30)10-8-21;1-18(35)14-34-12-10-25(31-27(37)32-28-30-19(2)26(38-28)20(3)36)23(17-34)16-33-11-4-5-22(15-33)13-21-6-8-24(29)9-7-21;1-18-25(19(2)35)37-27(30-18)32-26(36)31-24-9-12-33(13-10-28)16-22(24)17-34-11-3-4-21(15-34)14-20-5-7-23(29)8-6-20;;;;;;/h7-10,22-24,26H,3-6,11-18H2,1-2H3,(H2,31,32,33,37);6-9,22-23,25H,4-5,10-17H2,1-3H3,(H2,30,31,32,37);5-8,21-22,24H,3-4,9-17H2,1-2H3,(H2,30,31,32,36);6*1H/t23-,24+,26+;22-,23+,25+;21-,22-,24+;;;;;;/m000....../s1
InChIKeyBHLUPSPWHZQDLR-XQIICKMTSA-N
MW1631.23 g/mol
LogP15.12
Rot. Bonds27

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen (PubChem CID 157350463) has the molecular formula C84H127F4N15O7S3 and a molecular weight of 1631.23 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen
PubChem CID157350463
Molecular FormulaC84H127F4N15O7S3
Molecular Weight1631.23 g/mol
Exact Mass1629.91
IUPAC Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen
SMILESCC(=O)CN1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1.CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC3CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C.CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CCF)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H40FN5O2S.C28H38FN5O3S.C27H37F2N5O2S.6H2/c1-19-27(20(2)36)38-29(31-19)33-28(37)32-26-11-13-35(15-22-5-6-22)18-24(26)17-34-12-3-4-23(16-34)14-21-7-9-25(30)10-8-21;1-18(35)14-34-12-10-25(31-27(37)32-28-30-19(2)26(38-28)20(3)36)23(17-34)16-33-11-4-5-22(15-33)13-21-6-8-24(29)9-7-21;1-18-25(19(2)35)37-27(30-18)32-26(36)31-24-9-12-33(13-10-28)16-22(24)17-34-11-3-4-21(15-34)14-20-5-7-23(29)8-6-20;;;;;;/h7-10,22-24,26H,3-6,11-18H2,1-2H3,(H2,31,32,33,37);6-9,22-23,25H,4-5,10-17H2,1-3H3,(H2,30,31,32,37);5-8,21-22,24H,3-4,9-17H2,1-2H3,(H2,30,31,32,36);6*1H/t23-,24+,26+;22-,23+,25+;21-,22-,24+;;;;;;/m000....../s1
InChIKeyBHLUPSPWHZQDLR-XQIICKMTSA-N
XLogP15.12
TPSA249.78 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001631.23
LogP ≤ 515.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen with MolForge

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Related Compounds

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclobutylmethyl)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea
CID 87979593
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(2-fluoroethyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
CID 87979836
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-hydroxyethyl)piperidin-3-yl]urea
CID 87978213
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(furan-3-ylmethyl)piperidin-4-yl]urea
CID 87978802
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(thiophen-2-ylmethyl)piperidin-4-yl]urea
CID 87978407
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(thian-4-yl)piperidin-4-yl]urea
CID 87979305
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-piperidin-4-ylpiperidin-4-yl]urea
CID 21362424
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclopropanecarbonyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
CID 87979636
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclopropanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
CID 87979638
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(2,2-dimethylpropanoyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
CID 87979496
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclobutanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
CID 87978533
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]urea
CID 87978718

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen?
The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen (CID 157350463) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen.
What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen?
The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen is CC(=O)CN1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1.CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC3CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C.CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CCF)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen?
The InChIKey is BHLUPSPWHZQDLR-XQIICKMTSA-N. The full InChI is InChI=1S/C29H40FN5O2S.C28H38FN5O3S.C27H37F2N5O2S.6H2/c1-19-27(20(2)36)38-29(31-19)33-28(37)32-26-11-13-35(15-22-5-6-22)18-24(26)17-34-12-3-4-23(16-34)14-21-7-9-25(30)10-8-21;1-18(35)14-34-12-10-25(31-27(37)32-28-30-19(2)26(38-28)20(3)36)23(17-34)16-33-11-4-5-22(15-33)13-21-6-8-24(29)9-7-21;1-18-25(19(2)35)37-27(30-18)32-26(36)31-24-9-12-33(13-10-28)16-22(24)17-34-11-3-4-21(15-34)14-20-5-7-23(29)8-6-20;;;;;;/h7-10,22-24,26H,3-6,11-18H2,1-2H3,(H2,31,32,33,37);6-9,22-23,25H,4-5,10-17H2,1-3H3,(H2,30,31,32,37);5-8,21-22,24H,3-4,9-17H2,1-2H3,(H2,30,31,32,36);6*1H/t23-,24+,26+;22-,23+,25+;21-,22-,24+;;;;;;/m000....../s1.
What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen?
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen has a molecular weight of 1631.23 g/mol, XLogP of 15.12, 27 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclopropylmethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(2-fluoroethyl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea;1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(2-oxopropyl)piperidin-4-yl]urea;molecular hydrogen is sourced from PubChem (CID 157350463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).