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

C12H18N4O2S2 — CID 3220528

IUPACN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nnc(SCC(=O)NC2CC2)s1
InChIInChI=1S/C12H18N4O2S2/c1-2-3-4-9(17)14-11-15-16-12(20-11)19-7-10(18)13-8-5-6-8/h8H,2-7H2,1H3,(H,13,18)(H,14,15,17)
InChIKeyARTRGJLJINNNBC-UHFFFAOYSA-N
MW314.44 g/mol
LogP2.04
Rot. Bonds8

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

N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 3220528) 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]pentanamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID3220528
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nnc(SCC(=O)NC2CC2)s1
InChIInChI=1S/C12H18N4O2S2/c1-2-3-4-9(17)14-11-15-16-12(20-11)19-7-10(18)13-8-5-6-8/h8H,2-7H2,1H3,(H,13,18)(H,14,15,17)
InChIKeyARTRGJLJINNNBC-UHFFFAOYSA-N
XLogP2.04
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 52.04
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]pentanamide?
The IUPAC name of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide (CID 3220528) is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide is CCCCC(=O)Nc1nnc(SCC(=O)NC2CC2)s1.
What is the InChIKey of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is ARTRGJLJINNNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-2-3-4-9(17)14-11-15-16-12(20-11)19-7-10(18)13-8-5-6-8/h8H,2-7H2,1H3,(H,13,18)(H,14,15,17).
What are the key properties of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 314.44 g/mol, XLogP of 2.04, 8 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]pentanamide is sourced from PubChem (CID 3220528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).