N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C19H18N4O2S2 — CID 18561278

IUPACN-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCCc1ccccc1
InChIInChI=1S/C19H18N4O2S2/c24-16(20-12-11-14-7-3-1-4-8-14)13-26-19-23-22-18(27-19)21-17(25)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,20,24)(H,21,22,25)
InChIKeyQSSZEIYHMJZGDU-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.24
Rot. Bonds8

About N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 18561278) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID18561278
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC NameN-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCCc1ccccc1
InChIInChI=1S/C19H18N4O2S2/c24-16(20-12-11-14-7-3-1-4-8-14)13-26-19-23-22-18(27-19)21-17(25)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,20,24)(H,21,22,25)
InChIKeyQSSZEIYHMJZGDU-UHFFFAOYSA-N
XLogP3.24
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
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-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 18561278) is N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCCc1ccccc1.
What is the InChIKey of N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is QSSZEIYHMJZGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c24-16(20-12-11-14-7-3-1-4-8-14)13-26-19-23-22-18(27-19)21-17(25)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,20,24)(H,21,22,25).
What are the key properties of N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 398.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 18561278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).