3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide

C15H16N4O2S2 — CID 55631405

IUPAC3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
SMILESCC(=O)N(c1nnc(SCc2cccc(C(N)=O)c2)s1)C1CC1
InChIInChI=1S/C15H16N4O2S2/c1-9(20)19(12-5-6-12)14-17-18-15(23-14)22-8-10-3-2-4-11(7-10)13(16)21/h2-4,7,12H,5-6,8H2,1H3,(H2,16,21)
InChIKeyGESMUEIEJWAODJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.44
Rot. Bonds6

About 3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide

3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide (PubChem CID 55631405) has the molecular formula C15H16N4O2S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
PubChem CID55631405
Molecular FormulaC15H16N4O2S2
Molecular Weight348.45 g/mol
Exact Mass348.07
IUPAC Name3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
SMILESCC(=O)N(c1nnc(SCc2cccc(C(N)=O)c2)s1)C1CC1
InChIInChI=1S/C15H16N4O2S2/c1-9(20)19(12-5-6-12)14-17-18-15(23-14)22-8-10-3-2-4-11(7-10)13(16)21/h2-4,7,12H,5-6,8H2,1H3,(H2,16,21)
InChIKeyGESMUEIEJWAODJ-UHFFFAOYSA-N
XLogP2.44
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.44
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 3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of 3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide (CID 55631405) is 3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for 3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for 3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide is CC(=O)N(c1nnc(SCc2cccc(C(N)=O)c2)s1)C1CC1.
What is the InChIKey of 3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?
The InChIKey is GESMUEIEJWAODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S2/c1-9(20)19(12-5-6-12)14-17-18-15(23-14)22-8-10-3-2-4-11(7-10)13(16)21/h2-4,7,12H,5-6,8H2,1H3,(H2,16,21).
What are the key properties of 3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide?
3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide has a molecular weight of 348.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 55631405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).