N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H28N4O6S2 — CID 3539801

IUPACN-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(c3nc(C(=O)Nc4scc(C)c4C(N)=O)cs3)CC2)c(OC)c1OC
InChIInChI=1S/C25H28N4O6S2/c1-13-11-36-24(18(13)21(26)30)28-22(31)16-12-37-23(27-16)14-7-9-29(10-8-14)25(32)15-5-6-17(33-2)20(35-4)19(15)34-3/h5-6,11-12,14H,7-10H2,1-4H3,(H2,26,30)(H,28,31)
InChIKeyXJKHKUYRQWLOSG-UHFFFAOYSA-N
MW544.66 g/mol
LogP3.91
Rot. Bonds8

About N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3539801) has the molecular formula C25H28N4O6S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3539801
Molecular FormulaC25H28N4O6S2
Molecular Weight544.66 g/mol
Exact Mass544.15
IUPAC NameN-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(c3nc(C(=O)Nc4scc(C)c4C(N)=O)cs3)CC2)c(OC)c1OC
InChIInChI=1S/C25H28N4O6S2/c1-13-11-36-24(18(13)21(26)30)28-22(31)16-12-37-23(27-16)14-7-9-29(10-8-14)25(32)15-5-6-17(33-2)20(35-4)19(15)34-3/h5-6,11-12,14H,7-10H2,1-4H3,(H2,26,30)(H,28,31)
InChIKeyXJKHKUYRQWLOSG-UHFFFAOYSA-N
XLogP3.91
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23850800
N-(2H-benzotriazol-5-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 6413470
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
N-(thiophen-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3854593
N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3698210
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210143
2-[1-(2,4-dimethoxy-3-methylsulfanylbenzoyl)piperidin-4-yl]-N-(4-hydroxy-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 142983218
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-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3417898
[4-[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 3797595
[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-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3559119

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3539801) is N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(=O)N2CCC(c3nc(C(=O)Nc4scc(C)c4C(N)=O)cs3)CC2)c(OC)c1OC.
What is the InChIKey of N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is XJKHKUYRQWLOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S2/c1-13-11-36-24(18(13)21(26)30)28-22(31)16-12-37-23(27-16)14-7-9-29(10-8-14)25(32)15-5-6-17(33-2)20(35-4)19(15)34-3/h5-6,11-12,14H,7-10H2,1-4H3,(H2,26,30)(H,28,31).
What are the key properties of N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4-methylthiophen-2-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3539801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).