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

C25H25FN2OS — CID 92711608

IUPAC(1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCc2c(sc3c2CCCC3)[C@H]1c1ccccc1
InChIInChI=1S/C25H25FN2OS/c26-19-12-10-17(11-13-19)16-27-25(29)28-15-14-21-20-8-4-5-9-22(20)30-24(21)23(28)18-6-2-1-3-7-18/h1-3,6-7,10-13,23H,4-5,8-9,14-16H2,(H,27,29)/t23-/m1/s1
InChIKeyKVDDHWQAIXEQFG-HSZRJFAPSA-N
MW420.55 g/mol
LogP5.62
Rot. Bonds3

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

(1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide (PubChem CID 92711608) has the molecular formula C25H25FN2OS and a molecular weight of 420.55 g/mol. Its IUPAC name is (1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
PubChem CID92711608
Molecular FormulaC25H25FN2OS
Molecular Weight420.55 g/mol
Exact Mass420.17
IUPAC Name(1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCc2c(sc3c2CCCC3)[C@H]1c1ccccc1
InChIInChI=1S/C25H25FN2OS/c26-19-12-10-17(11-13-19)16-27-25(29)28-15-14-21-20-8-4-5-9-22(20)30-24(21)23(28)18-6-2-1-3-7-18/h1-3,6-7,10-13,23H,4-5,8-9,14-16H2,(H,27,29)/t23-/m1/s1
InChIKeyKVDDHWQAIXEQFG-HSZRJFAPSA-N
XLogP5.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R)-N-[(4-fluorophenyl)methyl]-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

(1S)-1-(4-fluorophenyl)-N-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 92711717
(1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 92711616
(7S)-N-benzyl-3-ethyl-7-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 92711818
N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 20964397
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)-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
(7R)-7-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724582
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
(7S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749665
7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340312
N-benzyl-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 4201134
2-amino-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22133057

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of (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) is (1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for (1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for (1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide is O=C(NCc1ccc(F)cc1)N1CCc2c(sc3c2CCCC3)[C@H]1c1ccccc1.
What is the InChIKey of (1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is KVDDHWQAIXEQFG-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25FN2OS/c26-19-12-10-17(11-13-19)16-27-25(29)28-15-14-21-20-8-4-5-9-22(20)30-24(21)23(28)18-6-2-1-3-7-18/h1-3,6-7,10-13,23H,4-5,8-9,14-16H2,(H,27,29)/t23-/m1/s1.
What are the key properties of (1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
(1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(4-fluorophenyl)methyl]-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 92711608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).