N-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

C21H20BrN3O4S — CID 41226637

IUPACN-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3ccc(Br)c(C)c3)cs2)c1
InChIInChI=1S/C21H20BrN3O4S/c1-12-6-14(4-5-18(12)22)23-19(26)9-15-11-30-21(24-15)25-20(27)13-7-16(28-2)10-17(8-13)29-3/h4-8,10-11H,9H2,1-3H3,(H,23,26)(H,24,25,27)
InChIKeyQAYWIHOUQKPMQS-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.66
Rot. Bonds7

About N-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

N-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide (PubChem CID 41226637) has the molecular formula C21H20BrN3O4S and a molecular weight of 490.38 g/mol. Its IUPAC name is N-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
PubChem CID41226637
Molecular FormulaC21H20BrN3O4S
Molecular Weight490.38 g/mol
Exact Mass489.04
IUPAC NameN-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3ccc(Br)c(C)c3)cs2)c1
InChIInChI=1S/C21H20BrN3O4S/c1-12-6-14(4-5-18(12)22)23-19(26)9-15-11-30-21(24-15)25-20(27)13-7-16(28-2)10-17(8-13)29-3/h4-8,10-11H,9H2,1-3H3,(H,23,26)(H,24,25,27)
InChIKeyQAYWIHOUQKPMQS-UHFFFAOYSA-N
XLogP4.66
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 26841961
3,5-dimethoxy-N-[4-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18568093
N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 26841922
3,5-dimethoxy-N-[4-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 18568059
4-methoxy-N-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 27463148
N-[4-[2-(4-bromoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18568020
N-[4-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 27443185
3,5-dimethoxy-N-[4-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 26841940
N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948081
N-(4-bromo-3-methylphenyl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 8926939
N-(4-bromo-3-methylphenyl)-4-methoxybenzamide
CID 710659
N-[4-[2-(3-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide
CID 121032647

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide (CID 41226637) is N-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3ccc(Br)c(C)c3)cs2)c1.
What is the InChIKey of N-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is QAYWIHOUQKPMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4S/c1-12-6-14(4-5-18(12)22)23-19(26)9-15-11-30-21(24-15)25-20(27)13-7-16(28-2)10-17(8-13)29-3/h4-8,10-11H,9H2,1-3H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide?
N-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 490.38 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 41226637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).