N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide

C19H19N5OS2 — CID 120642347

IUPACN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide
SMILESCn1nc(C2CCNCC2)nc1NC(=O)c1cc2sc3ccccc3c2s1
InChIInChI=1S/C19H19N5OS2/c1-24-19(21-17(23-24)11-6-8-20-9-7-11)22-18(25)15-10-14-16(27-15)12-4-2-3-5-13(12)26-14/h2-5,10-11,20H,6-9H2,1H3,(H,21,22,23,25)
InChIKeyQWVGSQGAXFKVCW-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.96
Rot. Bonds3

About N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide

N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide (PubChem CID 120642347) has the molecular formula C19H19N5OS2 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide
PubChem CID120642347
Molecular FormulaC19H19N5OS2
Molecular Weight397.53 g/mol
Exact Mass397.10
IUPAC NameN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide
SMILESCn1nc(C2CCNCC2)nc1NC(=O)c1cc2sc3ccccc3c2s1
InChIInChI=1S/C19H19N5OS2/c1-24-19(21-17(23-24)11-6-8-20-9-7-11)22-18(25)15-10-14-16(27-15)12-4-2-3-5-13(12)26-14/h2-5,10-11,20H,6-9H2,1H3,(H,21,22,23,25)
InChIKeyQWVGSQGAXFKVCW-UHFFFAOYSA-N
XLogP3.96
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide?
The IUPAC name of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide (CID 120642347) is N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide is Cn1nc(C2CCNCC2)nc1NC(=O)c1cc2sc3ccccc3c2s1.
What is the InChIKey of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide?
The InChIKey is QWVGSQGAXFKVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS2/c1-24-19(21-17(23-24)11-6-8-20-9-7-11)22-18(25)15-10-14-16(27-15)12-4-2-3-5-13(12)26-14/h2-5,10-11,20H,6-9H2,1H3,(H,21,22,23,25).
What are the key properties of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide?
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide has a molecular weight of 397.53 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide is sourced from PubChem (CID 120642347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).