3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

C17H22N4O3S2 — CID 1293763

IUPAC3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)s1
InChIInChI=1S/C17H22N4O3S2/c1-12-7-8-14(16(22)18-17-20-19-13(2)25-17)11-15(12)26(23,24)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,20,22)
InChIKeyJDMVUIVEPBCPAL-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.97
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 1293763) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID1293763
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)s1
InChIInChI=1S/C17H22N4O3S2/c1-12-7-8-14(16(22)18-17-20-19-13(2)25-17)11-15(12)26(23,24)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,20,22)
InChIKeyJDMVUIVEPBCPAL-UHFFFAOYSA-N
XLogP2.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (CID 1293763) is 3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is Cc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)s1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is JDMVUIVEPBCPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-12-7-8-14(16(22)18-17-20-19-13(2)25-17)11-15(12)26(23,24)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,20,22).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 394.52 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 1293763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).