N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C17H22N4O2S2 — CID 1293833

IUPACN-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCCN(CC)C(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1
InChIInChI=1S/C17H22N4O2S2/c1-3-21(4-2)15(23)12-24-17-20-19-16(25-17)18-14(22)11-10-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,18,19,22)
InChIKeyPGLZSFULSVTAER-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.07
Rot. Bonds9

About N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 1293833) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID1293833
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC NameN-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCCN(CC)C(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1
InChIInChI=1S/C17H22N4O2S2/c1-3-21(4-2)15(23)12-24-17-20-19-16(25-17)18-14(22)11-10-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,18,19,22)
InChIKeyPGLZSFULSVTAER-UHFFFAOYSA-N
XLogP3.07
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.07
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-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 1293833) is N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is CCN(CC)C(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1.
What is the InChIKey of N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is PGLZSFULSVTAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-3-21(4-2)15(23)12-24-17-20-19-16(25-17)18-14(22)11-10-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,18,19,22).
What are the key properties of N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 378.52 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 1293833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).