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

C22H28N2OS — CID 92711616

IUPAC(1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
SMILESCC(C)CNC(=O)N1CCc2c(sc3c2CCCC3)[C@H]1c1ccccc1
InChIInChI=1S/C22H28N2OS/c1-15(2)14-23-22(25)24-13-12-18-17-10-6-7-11-19(17)26-21(18)20(24)16-8-4-3-5-9-16/h3-5,8-9,15,20H,6-7,10-14H2,1-2H3,(H,23,25)/t20-/m1/s1
InChIKeyRFJRPQNXELWVCQ-HXUWFJFHSA-N
MW368.55 g/mol
LogP4.94
Rot. Bonds3

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

(1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide (PubChem CID 92711616) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is (1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
PubChem CID92711616
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name(1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
SMILESCC(C)CNC(=O)N1CCc2c(sc3c2CCCC3)[C@H]1c1ccccc1
InChIInChI=1S/C22H28N2OS/c1-15(2)14-23-22(25)24-13-12-18-17-10-6-7-11-19(17)26-21(18)20(24)16-8-4-3-5-9-16/h3-5,8-9,15,20H,6-7,10-14H2,1-2H3,(H,23,25)/t20-/m1/s1
InChIKeyRFJRPQNXELWVCQ-HXUWFJFHSA-N
XLogP4.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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
N-(2-ethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 20964397
(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
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
(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
(7S)-7-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92867531
(7S)-N-benzyl-3-ethyl-7-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 92711818
(7S)-7-phenyl-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749641
N-(2,4-dimethylphenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 20964439
(7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724678
(7S)-N-(4-bromophenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 92711660

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of (1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide (CID 92711616) is (1R)-N-(2-methylpropyl)-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-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for (1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide is CC(C)CNC(=O)N1CCc2c(sc3c2CCCC3)[C@H]1c1ccccc1.
What is the InChIKey of (1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is RFJRPQNXELWVCQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-15(2)14-23-22(25)24-13-12-18-17-10-6-7-11-19(17)26-21(18)20(24)16-8-4-3-5-9-16/h3-5,8-9,15,20H,6-7,10-14H2,1-2H3,(H,23,25)/t20-/m1/s1.
What are the key properties of (1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
(1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 368.55 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 92711616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).