3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide

C18H17N3O2S — CID 24564549

IUPAC3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
SMILESCc1c(C(=O)Nc2nc3c(C)cccc3s2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C18H17N3O2S/c1-9-5-3-8-13-15(9)20-18(24-13)21-17(23)16-10(2)14-11(19-16)6-4-7-12(14)22/h3,5,8,19H,4,6-7H2,1-2H3,(H,20,21,23)
InChIKeyVPBFNPFOLYWOQG-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.01
Rot. Bonds2

About 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide

3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide (PubChem CID 24564549) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
PubChem CID24564549
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
SMILESCc1c(C(=O)Nc2nc3c(C)cccc3s2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C18H17N3O2S/c1-9-5-3-8-13-15(9)20-18(24-13)21-17(23)16-10(2)14-11(19-16)6-4-7-12(14)22/h3,5,8,19H,4,6-7H2,1-2H3,(H,20,21,23)
InChIKeyVPBFNPFOLYWOQG-UHFFFAOYSA-N
XLogP4.01
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15952155
2-Acetylamino-benzothiazole-6-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
CID 22634439
2-(1,3-dioxo-2-isoindolyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 1241849
4-acetyl-3,5-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide
CID 2085398
4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 2089059
4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 2523404
3-(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 3399164
3-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 5062408
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7189861
4-acetyl-3,5-dimethyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrrole-2-carboxamide
CID 45838773
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 3932775
3-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 5061567

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The IUPAC name of 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide (CID 24564549) is 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide.
What is the SMILES notation for 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The canonical SMILES for 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide is Cc1c(C(=O)Nc2nc3c(C)cccc3s2)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The InChIKey is VPBFNPFOLYWOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-9-5-3-8-13-15(9)20-18(24-13)21-17(23)16-10(2)14-11(19-16)6-4-7-12(14)22/h3,5,8,19H,4,6-7H2,1-2H3,(H,20,21,23).
What are the key properties of 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide is sourced from PubChem (CID 24564549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).