N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C37H39F2N3O2S — CID 162580523

IUPACN-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCC(F)(F)c1ccc(-c2ccccc2C(=O)N2CCC(c3nc(C(=O)NCC4(Cc5ccccc5)CCCC4)cs3)CC2)cc1
InChIInChI=1S/C37H39F2N3O2S/c1-36(38,39)29-15-13-27(14-16-29)30-11-5-6-12-31(30)35(44)42-21-17-28(18-22-42)34-41-32(24-45-34)33(43)40-25-37(19-7-8-20-37)23-26-9-3-2-4-10-26/h2-6,9-16,24,28H,7-8,17-23,25H2,1H3,(H,40,43)
InChIKeyIPCSVGRSPHCUHX-UHFFFAOYSA-N
MW627.80 g/mol
LogP8.47
Rot. Bonds9

About N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 162580523) has the molecular formula C37H39F2N3O2S and a molecular weight of 627.80 g/mol. Its IUPAC name is N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID162580523
Molecular FormulaC37H39F2N3O2S
Molecular Weight627.80 g/mol
Exact Mass627.27
IUPAC NameN-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCC(F)(F)c1ccc(-c2ccccc2C(=O)N2CCC(c3nc(C(=O)NCC4(Cc5ccccc5)CCCC4)cs3)CC2)cc1
InChIInChI=1S/C37H39F2N3O2S/c1-36(38,39)29-15-13-27(14-16-29)30-11-5-6-12-31(30)35(44)42-21-17-28(18-22-42)34-41-32(24-45-34)33(43)40-25-37(19-7-8-20-37)23-26-9-3-2-4-10-26/h2-6,9-16,24,28H,7-8,17-23,25H2,1H3,(H,40,43)
InChIKeyIPCSVGRSPHCUHX-UHFFFAOYSA-N
XLogP8.47
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.80
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142983036
N-benzyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208888
2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide
CID 142983171
2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 142982842
2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 142982617
2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 142983022
N-(2-pyrrolidin-1-ylethyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209026
[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 59208771
N-(1-hydroxy-1-phenylpropan-2-yl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208535
methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 70908026
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208960
N,N-bis(prop-2-enyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209498

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 162580523) is N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is CC(F)(F)c1ccc(-c2ccccc2C(=O)N2CCC(c3nc(C(=O)NCC4(Cc5ccccc5)CCCC4)cs3)CC2)cc1.
What is the InChIKey of N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is IPCSVGRSPHCUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N3O2S/c1-36(38,39)29-15-13-27(14-16-29)30-11-5-6-12-31(30)35(44)42-21-17-28(18-22-42)34-41-32(24-45-34)33(43)40-25-37(19-7-8-20-37)23-26-9-3-2-4-10-26/h2-6,9-16,24,28H,7-8,17-23,25H2,1H3,(H,40,43).
What are the key properties of N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 627.80 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162580523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).