2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride

C21H30BrClN4O4S — CID 19611000

IUPAC2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(OC)cc1Br.Cl
InChIInChI=1S/C21H29BrN4O4S.ClH/c1-12(2)26(13(3)4)8-7-23-20(28)16-11-31-21(24-16)25-19(27)14-9-18(30-6)15(22)10-17(14)29-5;/h9-13H,7-8H2,1-6H3,(H,23,28)(H,24,25,27);1H
InChIKeyKGWRSRZLDMBFNB-UHFFFAOYSA-N
MW549.92 g/mol
LogP4.45
Rot. Bonds10

About 2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 19611000) has the molecular formula C21H30BrClN4O4S and a molecular weight of 549.92 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID19611000
Molecular FormulaC21H30BrClN4O4S
Molecular Weight549.92 g/mol
Exact Mass548.09
IUPAC Name2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(OC)cc1Br.Cl
InChIInChI=1S/C21H29BrN4O4S.ClH/c1-12(2)26(13(3)4)8-7-23-20(28)16-11-31-21(24-16)25-19(27)14-9-18(30-6)15(22)10-17(14)29-5;/h9-13H,7-8H2,1-6H3,(H,23,28)(H,24,25,27);1H
InChIKeyKGWRSRZLDMBFNB-UHFFFAOYSA-N
XLogP4.45
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.92
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[bis(2-methylpropyl)amino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611247
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
N-[2-[di(propan-2-yl)amino]ethyl]-2-[methyl-(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 139772989
N-(2-aminoethyl)-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 149307839
methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
CID 23296372
N-[2-(dimethylamino)ethyl]-2-[(2-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611237
2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 19611008
2-anilino-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 117085099
N-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611054
but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 173232264

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 19611000) is 2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride is COc1cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(OC)cc1Br.Cl.
What is the InChIKey of 2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is KGWRSRZLDMBFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O4S.ClH/c1-12(2)26(13(3)4)8-7-23-20(28)16-11-31-21(24-16)25-19(27)14-9-18(30-6)15(22)10-17(14)29-5;/h9-13H,7-8H2,1-6H3,(H,23,28)(H,24,25,27);1H.
What are the key properties of 2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 549.92 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 19611000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).