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

C11H16N4O2S2 — CID 647123

IUPACN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1
InChIInChI=1S/C11H16N4O2S2/c1-6(2)9(17)13-10-14-15-11(19-10)18-5-8(16)12-7-3-4-7/h6-7H,3-5H2,1-2H3,(H,12,16)(H,13,14,17)
InChIKeyRZNNSZSUHFOTPX-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.50
Rot. Bonds6

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

N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 647123) has the molecular formula C11H16N4O2S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID647123
Molecular FormulaC11H16N4O2S2
Molecular Weight300.41 g/mol
Exact Mass300.07
IUPAC NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1
InChIInChI=1S/C11H16N4O2S2/c1-6(2)9(17)13-10-14-15-11(19-10)18-5-8(16)12-7-3-4-7/h6-7H,3-5H2,1-2H3,(H,12,16)(H,13,14,17)
InChIKeyRZNNSZSUHFOTPX-UHFFFAOYSA-N
XLogP1.50
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.50
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-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 647123) is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(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-methylpropanamide?
The InChIKey is RZNNSZSUHFOTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S2/c1-6(2)9(17)13-10-14-15-11(19-10)18-5-8(16)12-7-3-4-7/h6-7H,3-5H2,1-2H3,(H,12,16)(H,13,14,17).
What are the key properties of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 300.41 g/mol, XLogP of 1.50, 6 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-methylpropanamide is sourced from PubChem (CID 647123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).