5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide

C24H23N3O2S2 — CID 31177672

IUPAC5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(-c3nc4ccccc4s3)s2)c(C)c1
InChIInChI=1S/C24H23N3O2S2/c1-14-11-15(2)22(16(3)12-14)26-21(28)13-27(4)24(29)20-10-9-19(30-20)23-25-17-7-5-6-8-18(17)31-23/h5-12H,13H2,1-4H3,(H,26,28)
InChIKeyODFVLIVNUSFKTI-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.66
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide

5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide (PubChem CID 31177672) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide
PubChem CID31177672
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(-c3nc4ccccc4s3)s2)c(C)c1
InChIInChI=1S/C24H23N3O2S2/c1-14-11-15(2)22(16(3)12-14)26-21(28)13-27(4)24(29)20-10-9-19(30-20)23-25-17-7-5-6-8-18(17)31-23/h5-12H,13H2,1-4H3,(H,26,28)
InChIKeyODFVLIVNUSFKTI-UHFFFAOYSA-N
XLogP5.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 40715061
4-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 9219216
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)thiophene-2-carboxamide
CID 4731603
N-(3-amino-4-methylpentyl)-5-(1,3-benzothiazol-2-yl)-N-methylthiophene-2-carboxamide
CID 119658948
N,4,5-trimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide
CID 31523361
5-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-propylthiophene-2-carboxamide
CID 86892170
N,3-dimethyl-6-(5-methylthiophen-2-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46599183
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(trifluoromethyl)benzamide
CID 27783992
[2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2441014
[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2436417
4-ethyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5-propylthiophene-2-carboxamide
CID 9186331
N,5-bis(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 5102836

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide (CID 31177672) is 5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide is Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(-c3nc4ccccc4s3)s2)c(C)c1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide?
The InChIKey is ODFVLIVNUSFKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-14-11-15(2)22(16(3)12-14)26-21(28)13-27(4)24(29)20-10-9-19(30-20)23-25-17-7-5-6-8-18(17)31-23/h5-12H,13H2,1-4H3,(H,26,28).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide?
5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 31177672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).