(1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide

C26H28N2OS — CID 92711555

IUPAC(1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCc3c(sc4c3CCCC4)[C@@H]2c2ccccc2)c1
InChIInChI=1S/C26H28N2OS/c1-17-14-18(2)16-20(15-17)27-26(29)28-13-12-22-21-10-6-7-11-23(21)30-25(22)24(28)19-8-4-3-5-9-19/h3-5,8-9,14-16,24H,6-7,10-13H2,1-2H3,(H,27,29)/t24-/m0/s1
InChIKeyRCPBDTNDZRCDOP-DEOSSOPVSA-N
MW416.59 g/mol
LogP6.42
Rot. Bonds2

About (1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide

(1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide (PubChem CID 92711555) has the molecular formula C26H28N2OS and a molecular weight of 416.59 g/mol. Its IUPAC name is (1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
PubChem CID92711555
Molecular FormulaC26H28N2OS
Molecular Weight416.59 g/mol
Exact Mass416.19
IUPAC Name(1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCc3c(sc4c3CCCC4)[C@@H]2c2ccccc2)c1
InChIInChI=1S/C26H28N2OS/c1-17-14-18(2)16-20(15-17)27-26(29)28-13-12-22-21-10-6-7-11-23(21)30-25(22)24(28)19-8-4-3-5-9-19/h3-5,8-9,14-16,24H,6-7,10-13H2,1-2H3,(H,27,29)/t24-/m0/s1
InChIKeyRCPBDTNDZRCDOP-DEOSSOPVSA-N
XLogP6.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide with MolForge

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Related Compounds

N-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 20964404
(1S)-1-(4-fluorophenyl)-N-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 92711717
N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 20964397
(1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 92711616
(1S)-N-(5-chloro-2-methoxyphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 92711559
(1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 92711608
(7S)-N-(4-bromophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 92711660
N-(2,4-dimethylphenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 20964439
(7R)-N-(3,5-dimethylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92502083
(7S)-N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 92711656
N-(4-bromo-2-fluorophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 20964435
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of (1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide (CID 92711555) is (1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for (1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for (1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide is Cc1cc(C)cc(NC(=O)N2CCc3c(sc4c3CCCC4)[C@@H]2c2ccccc2)c1.
What is the InChIKey of (1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is RCPBDTNDZRCDOP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N2OS/c1-17-14-18(2)16-20(15-17)27-26(29)28-13-12-22-21-10-6-7-11-23(21)30-25(22)24(28)19-8-4-3-5-9-19/h3-5,8-9,14-16,24H,6-7,10-13H2,1-2H3,(H,27,29)/t24-/m0/s1.
What are the key properties of (1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
(1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 416.59 g/mol, XLogP of 6.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 92711555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).