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

C21H25N5OS — CID 60610244

IUPAC5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C1CCc2sc(C(=O)Nc3ncn(Cc4ccccn4)n3)cc2C1
InChIInChI=1S/C21H25N5OS/c1-21(2,3)15-7-8-17-14(10-15)11-18(28-17)19(27)24-20-23-13-26(25-20)12-16-6-4-5-9-22-16/h4-6,9,11,13,15H,7-8,10,12H2,1-3H3,(H,24,25,27)
InChIKeyXWWVTMXDHXENRB-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.19
Rot. Bonds4

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

5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 60610244) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID60610244
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C1CCc2sc(C(=O)Nc3ncn(Cc4ccccn4)n3)cc2C1
InChIInChI=1S/C21H25N5OS/c1-21(2,3)15-7-8-17-14(10-15)11-18(28-17)19(27)24-20-23-13-26(25-20)12-16-6-4-5-9-22-16/h4-6,9,11,13,15H,7-8,10,12H2,1-3H3,(H,24,25,27)
InChIKeyXWWVTMXDHXENRB-UHFFFAOYSA-N
XLogP4.19
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 60610244) is 5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(C)(C)C1CCc2sc(C(=O)Nc3ncn(Cc4ccccn4)n3)cc2C1.
What is the InChIKey of 5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XWWVTMXDHXENRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-21(2,3)15-7-8-17-14(10-15)11-18(28-17)19(27)24-20-23-13-26(25-20)12-16-6-4-5-9-22-16/h4-6,9,11,13,15H,7-8,10,12H2,1-3H3,(H,24,25,27).
What are the key properties of 5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[1-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60610244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).