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

C15H17FN4O3S2 — CID 22517636

IUPACN-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccc(F)cc1
InChIInChI=1S/C15H17FN4O3S2/c16-12-7-5-11(6-8-12)13(21)17-14-18-19-15(24-14)25(22,23)20-9-3-1-2-4-10-20/h5-8H,1-4,9-10H2,(H,17,18,21)
InChIKeyMVYLWKIJRBDRLU-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.49
Rot. Bonds4

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

N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (PubChem CID 22517636) has the molecular formula C15H17FN4O3S2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
PubChem CID22517636
Molecular FormulaC15H17FN4O3S2
Molecular Weight384.46 g/mol
Exact Mass384.07
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccc(F)cc1
InChIInChI=1S/C15H17FN4O3S2/c16-12-7-5-11(6-8-12)13(21)17-14-18-19-15(24-14)25(22,23)20-9-3-1-2-4-10-20/h5-8H,1-4,9-10H2,(H,17,18,21)
InChIKeyMVYLWKIJRBDRLU-UHFFFAOYSA-N
XLogP2.49
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.49
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]-4-fluorobenzamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (CID 22517636) is N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccc(F)cc1.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The InChIKey is MVYLWKIJRBDRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3S2/c16-12-7-5-11(6-8-12)13(21)17-14-18-19-15(24-14)25(22,23)20-9-3-1-2-4-10-20/h5-8H,1-4,9-10H2,(H,17,18,21).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
N-[5-(azepan-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide has a molecular weight of 384.46 g/mol, XLogP of 2.49, 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]-4-fluorobenzamide is sourced from PubChem (CID 22517636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).