N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C31H36N4O4S — CID 3699445

IUPACN-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)NC4CCN(Cc5ccccc5)C4)cs3)CC2)cc1
InChIInChI=1S/C31H36N4O4S/c1-39-26-9-7-23(8-10-26)28(36)11-12-29(37)35-17-13-24(14-18-35)31-33-27(21-40-31)30(38)32-25-15-16-34(20-25)19-22-5-3-2-4-6-22/h2-10,21,24-25H,11-20H2,1H3,(H,32,38)
InChIKeyPGVNUOYUIMXPQN-UHFFFAOYSA-N
MW560.72 g/mol
LogP4.53
Rot. Bonds10

About N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3699445) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3699445
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)NC4CCN(Cc5ccccc5)C4)cs3)CC2)cc1
InChIInChI=1S/C31H36N4O4S/c1-39-26-9-7-23(8-10-26)28(36)11-12-29(37)35-17-13-24(14-18-35)31-33-27(21-40-31)30(38)32-25-15-16-34(20-25)19-22-5-3-2-4-6-22/h2-10,21,24-25H,11-20H2,1H3,(H,32,38)
InChIKeyPGVNUOYUIMXPQN-UHFFFAOYSA-N
XLogP4.53
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide
CID 3343600
tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3475463
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 3872297
N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3862421
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 3788915
N-(2-chloro-5-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3752944
ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 3483844
propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 5016416
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3699076
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3843621
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3778842
1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione
CID 3805909

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3699445) is N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)NC4CCN(Cc5ccccc5)C4)cs3)CC2)cc1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is PGVNUOYUIMXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-39-26-9-7-23(8-10-26)28(36)11-12-29(37)35-17-13-24(14-18-35)31-33-27(21-40-31)30(38)32-25-15-16-34(20-25)19-22-5-3-2-4-6-22/h2-10,21,24-25H,11-20H2,1H3,(H,32,38).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 560.72 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3699445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).