N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H17N5OS — CID 167798076

IUPACN-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1nc(-c2ccccn2)n[nH]1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H17N5OS/c23-17(14-9-11-5-1-2-7-13(11)24-14)19-10-15-20-16(22-21-15)12-6-3-4-8-18-12/h3-4,6,8-9H,1-2,5,7,10H2,(H,19,23)(H,20,21,22)
InChIKeyVIQBPLDIYCGEIE-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.74
Rot. Bonds4

About N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 167798076) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID167798076
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC NameN-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1nc(-c2ccccn2)n[nH]1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H17N5OS/c23-17(14-9-11-5-1-2-7-13(11)24-14)19-10-15-20-16(22-21-15)12-6-3-4-8-18-12/h3-4,6,8-9H,1-2,5,7,10H2,(H,19,23)(H,20,21,22)
InChIKeyVIQBPLDIYCGEIE-UHFFFAOYSA-N
XLogP2.74
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide
CID 167862408
N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167937044
N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-2-carboxamide
CID 167800190
N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18105109
N-(pyrimidin-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 166229920
N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60981852
N-(1H-1,2,4-triazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 54883193
N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 51096870
6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
CID 167983534
3-hydroxy-N-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide
CID 56804721
N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 95146737
N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 29204192

Frequently Asked Questions

What is the IUPAC name of N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 167798076) is N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NCc1nc(-c2ccccn2)n[nH]1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is VIQBPLDIYCGEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c23-17(14-9-11-5-1-2-7-13(11)24-14)19-10-15-20-16(22-21-15)12-6-3-4-8-18-12/h3-4,6,8-9H,1-2,5,7,10H2,(H,19,23)(H,20,21,22).
What are the key properties of N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 167798076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).