1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea

C24H33FN4OS — CID 11442162

IUPAC1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCc1csc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1
InChIInChI=1S/C24H33FN4OS/c1-17-16-31-24(26-17)28-23(30)27-22-7-3-2-6-20(22)15-29-12-4-5-19(14-29)13-18-8-10-21(25)11-9-18/h8-11,16,19-20,22H,2-7,12-15H2,1H3,(H2,26,27,28,30)/t19-,20-,22+/m0/s1
InChIKeyYPYNMPIDPXJKTD-JAXLGGSGSA-N
MW444.62 g/mol
LogP5.23
Rot. Bonds6

About 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea

1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea (PubChem CID 11442162) has the molecular formula C24H33FN4OS and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
PubChem CID11442162
Molecular FormulaC24H33FN4OS
Molecular Weight444.62 g/mol
Exact Mass444.24
IUPAC Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCc1csc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1
InChIInChI=1S/C24H33FN4OS/c1-17-16-31-24(26-17)28-23(30)27-22-7-3-2-6-20(22)15-29-12-4-5-19(14-29)13-18-8-10-21(25)11-9-18/h8-11,16,19-20,22H,2-7,12-15H2,1H3,(H2,26,27,28,30)/t19-,20-,22+/m0/s1
InChIKeyYPYNMPIDPXJKTD-JAXLGGSGSA-N
XLogP5.23
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CCR3 Antagonist
CID 11329244
1-(6-(((S)-3-(4-fluorobenzyl) piperidin-1-yl)methyl)-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl)-3-(4-methylthiazol-2-yl)urea
CID 44593553
3-(4-(1-(3,5-Bis(trifluoromethyl)benzylamino)-1-oxo-4-(4-phenylpiperidin-1-yl)butan-2-yl)thiazol-2-yl)-1,1-dimethylurea
CID 9986630
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-thiazol-2-yl-urea
CID 11419003
4-(6-fluoroindolin-1-yl)-N-(4-methylthiazol-2-yl)piperidine-1-carboxamide
CID 71657232
N-(4-methyl-1,3-thiazol-2-yl)-4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxamide
CID 145486036
N-cyclohexyl-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 1447362
N-(3,5-bis(trifluoromethyl)benzyl)-2-(2-acetamidothiazol-4-yl)-4-(4-(4-fluorophenyl)piperidin-1-yl)butanamide
CID 44425250
N-(3,5-bis(trifluoromethyl)benzyl)-4-(4-phenylpiperidin-1-yl)-2-(2-propionamidothiazol-4-yl)butanamide
CID 44425272
N-(3,5-bis(trifluoromethyl)benzyl)-2-(2-isobutyramidothiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanamide
CID 44425274
1-((5R,6S)-6-(((3-(4-fluorophenyl)propyl)(propyl)amino)methyl)-3-methyl-2-oxo-1,3-oxazinan-5-yl)-3-(4-methylthiazol-2-yl)urea
CID 44570582
1-[4-(1-Amino-3-phenylpropyl)-1,3-thiazol-2-yl]-3-(cyclohexylmethyl)urea
CID 46943582

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea (CID 11442162) is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea is Cc1csc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1.
What is the InChIKey of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The InChIKey is YPYNMPIDPXJKTD-JAXLGGSGSA-N. The full InChI is InChI=1S/C24H33FN4OS/c1-17-16-31-24(26-17)28-23(30)27-22-7-3-2-6-20(22)15-29-12-4-5-19(14-29)13-18-8-10-21(25)11-9-18/h8-11,16,19-20,22H,2-7,12-15H2,1H3,(H2,26,27,28,30)/t19-,20-,22+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 444.62 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 11442162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).