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

C21H31Cl3N4O4S — CID 19610999

IUPAC2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCOc1cc(Cl)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC.Cl.Cl
InChIInChI=1S/C21H29ClN4O4S.2ClH/c1-12(2)26(13(3)4)8-7-23-20(28)16-11-31-21(24-16)25-19(27)14-9-17(29-5)18(30-6)10-15(14)22;;/h9-13H,7-8H2,1-6H3,(H,23,28)(H,24,25,27);2*1H
InChIKeyBNOYBYVHZJHWMP-UHFFFAOYSA-N
MW541.93 g/mol
LogP4.76
Rot. Bonds10

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

2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 19610999) has the molecular formula C21H31Cl3N4O4S and a molecular weight of 541.93 g/mol. Its IUPAC name is 2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID19610999
Molecular FormulaC21H31Cl3N4O4S
Molecular Weight541.93 g/mol
Exact Mass540.11
IUPAC Name2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCOc1cc(Cl)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC.Cl.Cl
InChIInChI=1S/C21H29ClN4O4S.2ClH/c1-12(2)26(13(3)4)8-7-23-20(28)16-11-31-21(24-16)25-19(27)14-9-17(29-5)18(30-6)10-15(14)22;;/h9-13H,7-8H2,1-6H3,(H,23,28)(H,24,25,27);2*1H
InChIKeyBNOYBYVHZJHWMP-UHFFFAOYSA-N
XLogP4.76
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.93
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 19611000
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-[di(propan-2-yl)amino]ethyl]-2-[methyl-(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 139772989
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-aminoethyl)-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 149307839
N-[2-(dimethylamino)ethyl]-2-[(2-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611237
methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
CID 23296372
2-anilino-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 117085099
N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride
CID 175306010
but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 173232264
2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 19611008

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of 2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 19610999) is 2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride is COc1cc(Cl)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC.Cl.Cl.
What is the InChIKey of 2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is BNOYBYVHZJHWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O4S.2ClH/c1-12(2)26(13(3)4)8-7-23-20(28)16-11-31-21(24-16)25-19(27)14-9-17(29-5)18(30-6)10-15(14)22;;/h9-13H,7-8H2,1-6H3,(H,23,28)(H,24,25,27);2*1H.
What are the key properties of 2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride?
2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 541.93 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 19610999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).