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

C25H25BrN2OS — CID 20964404

IUPACN-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
SMILESCc1cc(NC(=O)N2CCc3c(sc4c3CCCC4)C2c2ccccc2)ccc1Br
InChIInChI=1S/C25H25BrN2OS/c1-16-15-18(11-12-21(16)26)27-25(29)28-14-13-20-19-9-5-6-10-22(19)30-24(20)23(28)17-7-3-2-4-8-17/h2-4,7-8,11-12,15,23H,5-6,9-10,13-14H2,1H3,(H,27,29)
InChIKeyHAEMZPQCUFDKKE-UHFFFAOYSA-N
MW481.46 g/mol
LogP6.88
Rot. Bonds2

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

N-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide (PubChem CID 20964404) has the molecular formula C25H25BrN2OS and a molecular weight of 481.46 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
PubChem CID20964404
Molecular FormulaC25H25BrN2OS
Molecular Weight481.46 g/mol
Exact Mass480.09
IUPAC NameN-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
SMILESCc1cc(NC(=O)N2CCc3c(sc4c3CCCC4)C2c2ccccc2)ccc1Br
InChIInChI=1S/C25H25BrN2OS/c1-16-15-18(11-12-21(16)26)27-25(29)28-14-13-20-19-9-5-6-10-22(19)30-24(20)23(28)17-7-3-2-4-8-17/h2-4,7-8,11-12,15,23H,5-6,9-10,13-14H2,1H3,(H,27,29)
InChIKeyHAEMZPQCUFDKKE-UHFFFAOYSA-N
XLogP6.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(4-bromo-3-methylphenyl)-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)-N-(3,5-dimethylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 92711555
(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-(4-bromo-3-methylphenyl)-7-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 46340755
(7S)-N-(4-bromo-3-methylphenyl)-7-thiophen-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 98220908
(2S)-N-(4-bromo-3-methylphenyl)-2-methylpiperidine-1-carboxamide
CID 51944453
(7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749621
N-(2,4-dimethylphenyl)-3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 20964439

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 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) is N-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide is Cc1cc(NC(=O)N2CCc3c(sc4c3CCCC4)C2c2ccccc2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is HAEMZPQCUFDKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2OS/c1-16-15-18(11-12-21(16)26)27-25(29)28-14-13-20-19-9-5-6-10-22(19)30-24(20)23(28)17-7-3-2-4-8-17/h2-4,7-8,11-12,15,23H,5-6,9-10,13-14H2,1H3,(H,27,29).
What are the key properties of N-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide?
N-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 481.46 g/mol, XLogP of 6.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 20964404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).