5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

C20H21N5O2S — CID 129290419

IUPAC5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1sc(C)c2c1CCC(NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2
InChIInChI=1S/C20H21N5O2S/c1-11-14-8-9-15(19(26)23-17(14)12(2)28-11)21-20(27)18-22-16(24-25-18)10-13-6-4-3-5-7-13/h3-7,15H,8-10H2,1-2H3,(H,21,27)(H,23,26)(H,22,24,25)
InChIKeyLVSLUSALWIPEKH-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.76
Rot. Bonds4

About 5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 129290419) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID129290419
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1sc(C)c2c1CCC(NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2
InChIInChI=1S/C20H21N5O2S/c1-11-14-8-9-15(19(26)23-17(14)12(2)28-11)21-20(27)18-22-16(24-25-18)10-13-6-4-3-5-7-13/h3-7,15H,8-10H2,1-2H3,(H,21,27)(H,23,26)(H,22,24,25)
InChIKeyLVSLUSALWIPEKH-UHFFFAOYSA-N
XLogP2.76
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (CID 129290419) is 5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is Cc1sc(C)c2c1CCC(NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2.
What is the InChIKey of 5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is LVSLUSALWIPEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-11-14-8-9-15(19(26)23-17(14)12(2)28-11)21-20(27)18-22-16(24-25-18)10-13-6-4-3-5-7-13/h3-7,15H,8-10H2,1-2H3,(H,21,27)(H,23,26)(H,22,24,25).
What are the key properties of 5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 129290419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).