(5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H22N4OS — CID 52910555

IUPAC(5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1nnc2n1C[C@@H](NC(=O)c1cc3c(s1)CC[C@H](C)C3)CC2
InChIInChI=1S/C17H22N4OS/c1-10-3-5-14-12(7-10)8-15(23-14)17(22)18-13-4-6-16-20-19-11(2)21(16)9-13/h8,10,13H,3-7,9H2,1-2H3,(H,18,22)/t10-,13-/m0/s1
InChIKeyHDZOCHVROUUJFO-GWCFXTLKSA-N
MW330.46 g/mol
LogP2.52
Rot. Bonds2

About (5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 52910555) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID52910555
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1nnc2n1C[C@@H](NC(=O)c1cc3c(s1)CC[C@H](C)C3)CC2
InChIInChI=1S/C17H22N4OS/c1-10-3-5-14-12(7-10)8-15(23-14)17(22)18-13-4-6-16-20-19-11(2)21(16)9-13/h8,10,13H,3-7,9H2,1-2H3,(H,18,22)/t10-,13-/m0/s1
InChIKeyHDZOCHVROUUJFO-GWCFXTLKSA-N
XLogP2.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(5R)-N-(1-ethylpiperidin-4-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 27233300
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
CID 6485363
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
(5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97156049
4-methyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiadiazole-5-carbohydrazide
CID 9090697
5-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46433872
(5R)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97123834
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945400

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 52910555) is (5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1nnc2n1C[C@@H](NC(=O)c1cc3c(s1)CC[C@H](C)C3)CC2.
What is the InChIKey of (5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is HDZOCHVROUUJFO-GWCFXTLKSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-10-3-5-14-12(7-10)8-15(23-14)17(22)18-13-4-6-16-20-19-11(2)21(16)9-13/h8,10,13H,3-7,9H2,1-2H3,(H,18,22)/t10-,13-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 52910555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).