N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride

C29H39ClN4O7S — CID 19611084

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(CCN(CCNC(=O)c2csc(NC(=O)c3cc(OC)c(OC)cc3OC)n2)C(C)C)cc1OC.Cl
InChIInChI=1S/C29H38N4O7S.ClH/c1-18(2)33(12-10-19-8-9-22(36-3)24(14-19)38-5)13-11-30-28(35)21-17-41-29(31-21)32-27(34)20-15-25(39-6)26(40-7)16-23(20)37-4;/h8-9,14-18H,10-13H2,1-7H3,(H,30,35)(H,31,32,34);1H
InChIKeyXJASHEXXERGHRK-UHFFFAOYSA-N
MW623.17 g/mol
LogP4.54
Rot. Bonds15

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 19611084) has the molecular formula C29H39ClN4O7S and a molecular weight of 623.17 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID19611084
Molecular FormulaC29H39ClN4O7S
Molecular Weight623.17 g/mol
Exact Mass622.22
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(CCN(CCNC(=O)c2csc(NC(=O)c3cc(OC)c(OC)cc3OC)n2)C(C)C)cc1OC.Cl
InChIInChI=1S/C29H38N4O7S.ClH/c1-18(2)33(12-10-19-8-9-22(36-3)24(14-19)38-5)13-11-30-28(35)21-17-41-29(31-21)32-27(34)20-15-25(39-6)26(40-7)16-23(20)37-4;/h8-9,14-18H,10-13H2,1-7H3,(H,30,35)(H,31,32,34);1H
InChIKeyXJASHEXXERGHRK-UHFFFAOYSA-N
XLogP4.54
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.17
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-[bis(2-methylpropyl)amino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611247
2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 19611000
2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 19610999
N-[2-[di(propan-2-yl)amino]ethyl]-2-[(5-formamido-2,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611219
N-(2-aminoethyl)-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 149307839
2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 19611008
N-[2-(dimethylamino)ethyl]-2-[(2-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611237
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 3509718
N-[2-[di(propan-2-yl)amino]ethyl]-2-[methyl-(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 139772989
N-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611054
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 139716073
2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 4550338

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride (CID 19611084) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride is COc1ccc(CCN(CCNC(=O)c2csc(NC(=O)c3cc(OC)c(OC)cc3OC)n2)C(C)C)cc1OC.Cl.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is XJASHEXXERGHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O7S.ClH/c1-18(2)33(12-10-19-8-9-22(36-3)24(14-19)38-5)13-11-30-28(35)21-17-41-29(31-21)32-27(34)20-15-25(39-6)26(40-7)16-23(20)37-4;/h8-9,14-18H,10-13H2,1-7H3,(H,30,35)(H,31,32,34);1H.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 623.17 g/mol, XLogP of 4.54, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 19611084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).