N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C16H20N4O3S2 — CID 22517639

IUPACN-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)c1
InChIInChI=1S/C16H20N4O3S2/c1-12-7-6-8-13(11-12)14(21)17-15-18-19-16(24-15)25(22,23)20-9-4-2-3-5-10-20/h6-8,11H,2-5,9-10H2,1H3,(H,17,18,21)
InChIKeyVSSCPGLKWXCKSB-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.66
Rot. Bonds4

About N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 22517639) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID22517639
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)c1
InChIInChI=1S/C16H20N4O3S2/c1-12-7-6-8-13(11-12)14(21)17-15-18-19-16(24-15)25(22,23)20-9-4-2-3-5-10-20/h6-8,11H,2-5,9-10H2,1H3,(H,17,18,21)
InChIKeyVSSCPGLKWXCKSB-UHFFFAOYSA-N
XLogP2.66
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 22517639) is N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)c1.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is VSSCPGLKWXCKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-12-7-6-8-13(11-12)14(21)17-15-18-19-16(24-15)25(22,23)20-9-4-2-3-5-10-20/h6-8,11H,2-5,9-10H2,1H3,(H,17,18,21).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 380.50 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 22517639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).