but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide

C21H26N4O8S — CID 173232264

IUPACbut-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(C(=O)Nc2nc(C(=O)NCCN(C)C)cs2)c1OC.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H22N4O4S.C4H4O4/c1-21(2)9-8-18-16(23)12-10-26-17(19-12)20-15(22)11-6-5-7-13(24-3)14(11)25-4;5-3(6)1-2-4(7)8/h5-7,10H,8-9H2,1-4H3,(H,18,23)(H,19,20,22);1-2H,(H,5,6)(H,7,8)
InChIKeyKQEKWAZIMJNUES-UHFFFAOYSA-N
MW494.53 g/mol
LogP1.42
Rot. Bonds10

About but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide

but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 173232264) has the molecular formula C21H26N4O8S and a molecular weight of 494.53 g/mol. Its IUPAC name is but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID173232264
Molecular FormulaC21H26N4O8S
Molecular Weight494.53 g/mol
Exact Mass494.15
IUPAC Namebut-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(C(=O)Nc2nc(C(=O)NCCN(C)C)cs2)c1OC.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H22N4O4S.C4H4O4/c1-21(2)9-8-18-16(23)12-10-26-17(19-12)20-15(22)11-6-5-7-13(24-3)14(11)25-4;5-3(6)1-2-4(7)8/h5-7,10H,8-9H2,1-4H3,(H,18,23)(H,19,20,22);1-2H,(H,5,6)(H,7,8)
InChIKeyKQEKWAZIMJNUES-UHFFFAOYSA-N
XLogP1.42
TPSA167.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(2-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611237
but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 173232363
2,3-dimethoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 2970631
N-[2-[bis(2-methylpropyl)amino]ethyl]-2-[(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611247
2,3-dimethoxy-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 22581346
2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 19610999
2-anilino-N-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 50830665
N-[2-(dimethylamino)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 110647682
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 5023632
N-(2-aminoethyl)-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 149307839
methyl 4-[2-[(2,3-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]benzoate
CID 7532996
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide
CID 8702490

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide (CID 173232264) is but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide is COc1cccc(C(=O)Nc2nc(C(=O)NCCN(C)C)cs2)c1OC.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is KQEKWAZIMJNUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S.C4H4O4/c1-21(2)9-8-18-16(23)12-10-26-17(19-12)20-15(22)11-6-5-7-13(24-3)14(11)25-4;5-3(6)1-2-4(7)8/h5-7,10H,8-9H2,1-4H3,(H,18,23)(H,19,20,22);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?
but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 1.42, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[(2,3-dimethoxybenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 173232264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).