N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

C24H23N3O2S2 — CID 95830381

IUPACN-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C24H23N3O2S2/c1-14-26-19-10-9-15(12-21(19)30-14)24(29)27-11-5-6-16(27)13-18-17-7-3-4-8-20(17)31-22(18)23(28)25-2/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyIEOOVOAHXUPUJV-INIZCTEOSA-N
MW449.60 g/mol
LogP5.03
Rot. Bonds4

About N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95830381) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID95830381
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC NameN-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C24H23N3O2S2/c1-14-26-19-10-9-15(12-21(19)30-14)24(29)27-11-5-6-16(27)13-18-17-7-3-4-8-20(17)31-22(18)23(28)25-2/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyIEOOVOAHXUPUJV-INIZCTEOSA-N
XLogP5.03
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 95830381) is N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)c1ccc2nc(C)sc2c1.
What is the InChIKey of N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IEOOVOAHXUPUJV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-14-26-19-10-9-15(12-21(19)30-14)24(29)27-11-5-6-16(27)13-18-17-7-3-4-8-20(17)31-22(18)23(28)25-2/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).