N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C24H21N3O3S2 — CID 46521084

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCC1Cc2cc(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C24H21N3O3S2/c1-15-12-18-13-16(10-11-21(18)27(15)32(2,29)30)23(28)25-19-7-5-6-17(14-19)24-26-20-8-3-4-9-22(20)31-24/h3-11,13-15H,12H2,1-2H3,(H,25,28)
InChIKeyXHMXOEJCAQSLEJ-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.93
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 46521084) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID46521084
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCC1Cc2cc(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C24H21N3O3S2/c1-15-12-18-13-16(10-11-21(18)27(15)32(2,29)30)23(28)25-19-7-5-6-17(14-19)24-26-20-8-3-4-9-22(20)31-24/h3-11,13-15H,12H2,1-2H3,(H,25,28)
InChIKeyXHMXOEJCAQSLEJ-UHFFFAOYSA-N
XLogP4.93
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-methylsulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 17018183
(2R)-N-(3-acetylphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452658
(2R)-2-methyl-1-methylsulfonyl-N-pyridin-4-yl-2,3-dihydroindole-5-carboxamide
CID 27700275
(2S)-N-(3-ethylphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 7603095
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
2-methyl-1-methylsulfonyl-N-pyridin-3-yl-2,3-dihydroindole-5-carboxamide
CID 51221434
(2R)-1-(benzenesulfonyl)-2-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 100801421
(2R)-N-(1H-benzimidazol-2-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 27649592
2-methyl-1-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,3-dihydroindole-5-carboxamide
CID 43055333
(2R)-2-methyl-1-methylsulfonyl-N-naphthalen-1-yl-2,3-dihydroindole-5-carboxamide
CID 41452595
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 7096358
N-(3,4-difluorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51200327

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 46521084) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is CC1Cc2cc(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)ccc2N1S(C)(=O)=O.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is XHMXOEJCAQSLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-15-12-18-13-16(10-11-21(18)27(15)32(2,29)30)23(28)25-19-7-5-6-17(14-19)24-26-20-8-3-4-9-22(20)31-24/h3-11,13-15H,12H2,1-2H3,(H,25,28).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 46521084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).