2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

C29H31N3O5S — CID 22634262

IUPAC2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CCC(=O)Nc2nc3ccc(C(=O)Nc4c(C)cc(C)cc4C)cc3s2)c(OC)c1OC
InChIInChI=1S/C29H31N3O5S/c1-16-13-17(2)25(18(3)14-16)32-28(34)20-7-10-21-23(15-20)38-29(30-21)31-24(33)12-9-19-8-11-22(35-4)27(37-6)26(19)36-5/h7-8,10-11,13-15H,9,12H2,1-6H3,(H,32,34)(H,30,31,33)
InChIKeyBTPBJUMCRRKYBM-UHFFFAOYSA-N
MW533.65 g/mol
LogP6.07
Rot. Bonds9

About 2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634262) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID22634262
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Name2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CCC(=O)Nc2nc3ccc(C(=O)Nc4c(C)cc(C)cc4C)cc3s2)c(OC)c1OC
InChIInChI=1S/C29H31N3O5S/c1-16-13-17(2)25(18(3)14-16)32-28(34)20-7-10-21-23(15-20)38-29(30-21)31-24(33)12-9-19-8-11-22(35-4)27(37-6)26(19)36-5/h7-8,10-11,13-15H,9,12H2,1-6H3,(H,32,34)(H,30,31,33)
InChIKeyBTPBJUMCRRKYBM-UHFFFAOYSA-N
XLogP6.07
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634131
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634325
2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634502
N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289506
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2549979
N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide
CID 22634317
[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634333
N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 55896712
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 16551618
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 142948743
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide
CID 23100746

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 22634262) is 2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is COc1ccc(CCC(=O)Nc2nc3ccc(C(=O)Nc4c(C)cc(C)cc4C)cc3s2)c(OC)c1OC.
What is the InChIKey of 2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is BTPBJUMCRRKYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-16-13-17(2)25(18(3)14-16)32-28(34)20-7-10-21-23(15-20)38-29(30-21)31-24(33)12-9-19-8-11-22(35-4)27(37-6)26(19)36-5/h7-8,10-11,13-15H,9,12H2,1-6H3,(H,32,34)(H,30,31,33).
What are the key properties of 2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).