1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea

C32H45FN6O3S — CID 21362416

IUPAC1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea
SMILESCC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCN(C(C)=O)CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIInChI=1S/C32H45FN6O3S/c1-21-30(22(2)40)43-32(34-21)36-31(42)35-29-12-16-39(28-10-14-38(15-11-28)23(3)41)20-26(29)19-37-13-4-5-25(18-37)17-24-6-8-27(33)9-7-24/h6-9,25-26,28-29H,4-5,10-20H2,1-3H3,(H2,34,35,36,42)/t25-,26+,29+/m0/s1
InChIKeySEGSTAYQKLCBCH-IWVFXYMLSA-N
MW612.82 g/mol
LogP4.57
Rot. Bonds8

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-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-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea (PubChem CID 21362416) has the molecular formula C32H45FN6O3S and a molecular weight of 612.82 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea
PubChem CID21362416
Molecular FormulaC32H45FN6O3S
Molecular Weight612.82 g/mol
Exact Mass612.33
IUPAC Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea
SMILESCC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCN(C(C)=O)CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIInChI=1S/C32H45FN6O3S/c1-21-30(22(2)40)43-32(34-21)36-31(42)35-29-12-16-39(28-10-14-38(15-11-28)23(3)41)20-26(29)19-37-13-4-5-25(18-37)17-24-6-8-27(33)9-7-24/h6-9,25-26,28-29H,4-5,10-20H2,1-3H3,(H2,34,35,36,42)/t25-,26+,29+/m0/s1
InChIKeySEGSTAYQKLCBCH-IWVFXYMLSA-N
XLogP4.57
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.82
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea with MolForge

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Related Compounds

CCR3 Antagonist
CID 11329244
1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-acetylpiperidin-3-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
CID 11953409
1-{(3S,4S)-4-[(S)-3-(4-fluorobenzyl)-piperidin-1-ylmethyl]-tetrahydro-pyran-3-yl}-3-[5-acetyl-4-methylthiazol-2-yl]-urea
CID 44445842
1-((3S,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)piperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
CID 44445845
1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)piperidin-3-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
CID 44445847
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,1-dioxothiolan-3-yl]urea
CID 44445854
1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(2-methoxyacetyl)piperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
CID 44445863
1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(methylcarbamoyl)piperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
CID 44445865
1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(2-fluoroethyl)piperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
CID 44445872
1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(methylcarbamoyl)piperidin-3-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
CID 44445886
1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-acetylpiperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
CID 16747712
1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(1-methylpiperidin-4-yl)piperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
CID 21362425

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea (CID 21362416) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea is CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCN(C(C)=O)CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C.
What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea?
The InChIKey is SEGSTAYQKLCBCH-IWVFXYMLSA-N. The full InChI is InChI=1S/C32H45FN6O3S/c1-21-30(22(2)40)43-32(34-21)36-31(42)35-29-12-16-39(28-10-14-38(15-11-28)23(3)41)20-26(29)19-37-13-4-5-25(18-37)17-24-6-8-27(33)9-7-24/h6-9,25-26,28-29H,4-5,10-20H2,1-3H3,(H2,34,35,36,42)/t25-,26+,29+/m0/s1.
What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-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-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea has a molecular weight of 612.82 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1-acetylpiperidin-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 21362416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).