N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide

C17H22N4O4S — CID 19611226

IUPACN-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc(C(=O)NCCCCN)cs2)cc1OC
InChIInChI=1S/C17H22N4O4S/c1-24-13-6-5-11(9-14(13)25-2)15(22)21-17-20-12(10-26-17)16(23)19-8-4-3-7-18/h5-6,9-10H,3-4,7-8,18H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyGBHYGTJXIGMOTM-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.88
Rot. Bonds9

About N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide

N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 19611226) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
PubChem CID19611226
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc(C(=O)NCCCCN)cs2)cc1OC
InChIInChI=1S/C17H22N4O4S/c1-24-13-6-5-11(9-14(13)25-2)15(22)21-17-20-12(10-26-17)16(23)19-8-4-3-7-18/h5-6,9-10H,3-4,7-8,18H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyGBHYGTJXIGMOTM-UHFFFAOYSA-N
XLogP1.88
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611078
2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 19611220
N-hexyl-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555627
N-(2-aminoethyl)-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 149307839
N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18567989
ethyl 2-[(3-methoxy-4-methylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51229930
N-(4-aminobutyl)-3-methoxy-4-methylbenzamide
CID 60893959
2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 120626306
2-[(3-chlorobenzoyl)amino]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 46113565
N-(4-acetyl-1,3-thiazol-2-yl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 26469303
N-[2-(2-hydroxyethoxy)ethyl]-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555706
2-acetamido-N-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 39162467

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide (CID 19611226) is N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide is COc1ccc(C(=O)Nc2nc(C(=O)NCCCCN)cs2)cc1OC.
What is the InChIKey of N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
The InChIKey is GBHYGTJXIGMOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-24-13-6-5-11(9-14(13)25-2)15(22)21-17-20-12(10-26-17)16(23)19-8-4-3-7-18/h5-6,9-10H,3-4,7-8,18H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 19611226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).