(3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide

C23H25N3O2S — CID 162461503

IUPAC(3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(C2N[C@@H](C(=O)N(C)C)Cc3c2sc2ccccc32)cc1
InChIInChI=1S/C23H25N3O2S/c1-25(2)22(27)15-11-9-14(10-12-15)20-21-17(13-18(24-20)23(28)26(3)4)16-7-5-6-8-19(16)29-21/h5-12,18,20,24H,13H2,1-4H3/t18-,20?/m1/s1
InChIKeyDMSXTXYBJKBEQB-QSVWIEALSA-N
MW407.54 g/mol
LogP3.30
Rot. Bonds3

About (3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide

(3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide (PubChem CID 162461503) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
PubChem CID162461503
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(C2N[C@@H](C(=O)N(C)C)Cc3c2sc2ccccc32)cc1
InChIInChI=1S/C23H25N3O2S/c1-25(2)22(27)15-11-9-14(10-12-15)20-21-17(13-18(24-20)23(28)26(3)4)16-7-5-6-8-19(16)29-21/h5-12,18,20,24H,13H2,1-4H3/t18-,20?/m1/s1
InChIKeyDMSXTXYBJKBEQB-QSVWIEALSA-N
XLogP3.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide (CID 162461503) is (3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide is CN(C)C(=O)c1ccc(C2N[C@@H](C(=O)N(C)C)Cc3c2sc2ccccc32)cc1.
What is the InChIKey of (3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide?
The InChIKey is DMSXTXYBJKBEQB-QSVWIEALSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-25(2)22(27)15-11-9-14(10-12-15)20-21-17(13-18(24-20)23(28)26(3)4)16-7-5-6-8-19(16)29-21/h5-12,18,20,24H,13H2,1-4H3/t18-,20?/m1/s1.
What are the key properties of (3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide?
(3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 162461503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).