N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C27H29N5O5S — CID 3417898

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(c3nc(C(=O)NCc4nc5ccccc5[nH]4)cs3)CC2)c(OC)c1OC
InChIInChI=1S/C27H29N5O5S/c1-35-21-9-8-17(23(36-2)24(21)37-3)27(34)32-12-10-16(11-13-32)26-31-20(15-38-26)25(33)28-14-22-29-18-6-4-5-7-19(18)30-22/h4-9,15-16H,10-14H2,1-3H3,(H,28,33)(H,29,30)
InChIKeyPWYDWCXCXZAKPV-UHFFFAOYSA-N
MW535.63 g/mol
LogP3.99
Rot. Bonds8

About N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3417898) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3417898
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(c3nc(C(=O)NCc4nc5ccccc5[nH]4)cs3)CC2)c(OC)c1OC
InChIInChI=1S/C27H29N5O5S/c1-35-21-9-8-17(23(36-2)24(21)37-3)27(34)32-12-10-16(11-13-32)26-31-20(15-38-26)25(33)28-14-22-29-18-6-4-5-7-19(18)30-22/h4-9,15-16H,10-14H2,1-3H3,(H,28,33)(H,29,30)
InChIKeyPWYDWCXCXZAKPV-UHFFFAOYSA-N
XLogP3.99
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(thiophen-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3854593
N-(2H-benzotriazol-5-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 6413470
N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3698210
[4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 3797595
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3685476
N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3610085
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210143
N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3539801
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3705058
[4-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 3309766
N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5007887
N-[[2-(difluoromethoxy)phenyl]methyl]-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3828877

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3417898) is N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(=O)N2CCC(c3nc(C(=O)NCc4nc5ccccc5[nH]4)cs3)CC2)c(OC)c1OC.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is PWYDWCXCXZAKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-35-21-9-8-17(23(36-2)24(21)37-3)27(34)32-12-10-16(11-13-32)26-31-20(15-38-26)25(33)28-14-22-29-18-6-4-5-7-19(18)30-22/h4-9,15-16H,10-14H2,1-3H3,(H,28,33)(H,29,30).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3417898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).