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

C12H18N4O2S2 — CID 1462684

IUPACN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1
InChIInChI=1S/C12H18N4O2S2/c1-12(2,3)9(18)14-10-15-16-11(20-10)19-6-8(17)13-7-4-5-7/h7H,4-6H2,1-3H3,(H,13,17)(H,14,15,18)
InChIKeyVNGIEZRXAVVIEW-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.89
Rot. Bonds5

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

N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 1462684) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID1462684
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1
InChIInChI=1S/C12H18N4O2S2/c1-12(2,3)9(18)14-10-15-16-11(20-10)19-6-8(17)13-7-4-5-7/h7H,4-6H2,1-3H3,(H,13,17)(H,14,15,18)
InChIKeyVNGIEZRXAVVIEW-UHFFFAOYSA-N
XLogP1.89
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.89
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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Related Compounds

2-(5-Acetylamino-[1,3,4]thiadiazol-2-ylsulfanyl)-N-cyclopropyl-acetamide
CID 1462703
N-(5-Cyclohexylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3,3-dimethyl-butyramide
CID 1470458
N-(5-((2-(cyclopentylamino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 8482338
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-butyramide
CID 1462705
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-isobutyramide
CID 1470429
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2,2-dimethyl-propionamide
CID 1470430
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3,3-dimethyl-butyramide
CID 1470440
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-propionamide
CID 1470519
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2-methyl-butyramide
CID 3220425
Pentanoic acid (5-cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-amide
CID 3220528
N-(5-Cyclohexylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2,2-dimethyl-propionamide
CID 1470450
N-(5-{[(cyclohexylcarbamoyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 24892605

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (CID 1462684) is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1.
What is the InChIKey of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is VNGIEZRXAVVIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-12(2,3)9(18)14-10-15-16-11(20-10)19-6-8(17)13-7-4-5-7/h7H,4-6H2,1-3H3,(H,13,17)(H,14,15,18).
What are the key properties of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 314.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 1462684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).