2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride

C20H28ClN5O4S — CID 19611220

IUPAC2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(C(=O)Nc2nc(C(=O)NCCN3CCN(C)CC3)cs2)cc1OC.Cl
InChIInChI=1S/C20H27N5O4S.ClH/c1-24-8-10-25(11-9-24)7-6-21-19(27)15-13-30-20(22-15)23-18(26)14-4-5-16(28-2)17(12-14)29-3;/h4-5,12-13H,6-11H2,1-3H3,(H,21,27)(H,22,23,26);1H
InChIKeyBXFNLPYQRUPEHA-UHFFFAOYSA-N
MW470.00 g/mol
LogP1.81
Rot. Bonds8

About 2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 19611220) has the molecular formula C20H28ClN5O4S and a molecular weight of 470.00 g/mol. Its IUPAC name is 2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID19611220
Molecular FormulaC20H28ClN5O4S
Molecular Weight470.00 g/mol
Exact Mass469.16
IUPAC Name2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(C(=O)Nc2nc(C(=O)NCCN3CCN(C)CC3)cs2)cc1OC.Cl
InChIInChI=1S/C20H27N5O4S.ClH/c1-24-8-10-25(11-9-24)7-6-21-19(27)15-13-30-20(22-15)23-18(26)14-4-5-16(28-2)17(12-14)29-3;/h4-5,12-13H,6-11H2,1-3H3,(H,21,27)(H,22,23,26);1H
InChIKeyBXFNLPYQRUPEHA-UHFFFAOYSA-N
XLogP1.81
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611226
N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611078
2-[(3,4-dichlorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 46113767
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
2-[(4-methoxybenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 84555624
2-(1,3-benzodioxole-5-carbonylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 46113996
2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 46113825
ethyl 2-[(3-methoxy-4-methylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51229930
N-(4-acetyl-1,3-thiazol-2-yl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 26469303
N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18567989
3,4-dimethoxy-N-(5-propyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 44976267
3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 44827353

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 19611220) is 2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride is COc1ccc(C(=O)Nc2nc(C(=O)NCCN3CCN(C)CC3)cs2)cc1OC.Cl.
What is the InChIKey of 2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is BXFNLPYQRUPEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S.ClH/c1-24-8-10-25(11-9-24)7-6-21-19(27)15-13-30-20(22-15)23-18(26)14-4-5-16(28-2)17(12-14)29-3;/h4-5,12-13H,6-11H2,1-3H3,(H,21,27)(H,22,23,26);1H.
What are the key properties of 2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 470.00 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 19611220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).