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

C13H22N4O2S2 — CID 860762

IUPACN-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCCN(CC)C(=O)CSc1nnc(NC(=O)CC(C)C)s1
InChIInChI=1S/C13H22N4O2S2/c1-5-17(6-2)11(19)8-20-13-16-15-12(21-13)14-10(18)7-9(3)4/h9H,5-8H2,1-4H3,(H,14,15,18)
InChIKeyBEWSQXBZPZTDMJ-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.48
Rot. Bonds8

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

N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 860762) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID860762
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC NameN-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCCN(CC)C(=O)CSc1nnc(NC(=O)CC(C)C)s1
InChIInChI=1S/C13H22N4O2S2/c1-5-17(6-2)11(19)8-20-13-16-15-12(21-13)14-10(18)7-9(3)4/h9H,5-8H2,1-4H3,(H,14,15,18)
InChIKeyBEWSQXBZPZTDMJ-UHFFFAOYSA-N
XLogP2.48
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.48
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-methylbutanamide?
The IUPAC name of N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 860762) is N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is CCN(CC)C(=O)CSc1nnc(NC(=O)CC(C)C)s1.
What is the InChIKey of N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The InChIKey is BEWSQXBZPZTDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-5-17(6-2)11(19)8-20-13-16-15-12(21-13)14-10(18)7-9(3)4/h9H,5-8H2,1-4H3,(H,14,15,18).
What are the key properties of N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 330.48 g/mol, XLogP of 2.48, 8 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-methylbutanamide is sourced from PubChem (CID 860762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).