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

C14H22N4O2S2 — CID 3220425

IUPACN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1
InChIInChI=1S/C14H22N4O2S2/c1-3-9(2)12(20)16-13-17-18-14(22-13)21-8-11(19)15-10-6-4-5-7-10/h9-10H,3-8H2,1-2H3,(H,15,19)(H,16,17,20)
InChIKeyGXBFRXADGOBVIR-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.67
Rot. Bonds7

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

N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide (PubChem CID 3220425) has the molecular formula C14H22N4O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
PubChem CID3220425
Molecular FormulaC14H22N4O2S2
Molecular Weight342.49 g/mol
Exact Mass342.12
IUPAC NameN-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1
InChIInChI=1S/C14H22N4O2S2/c1-3-9(2)12(20)16-13-17-18-14(22-13)21-8-11(19)15-10-6-4-5-7-10/h9-10H,3-8H2,1-2H3,(H,15,19)(H,16,17,20)
InChIKeyGXBFRXADGOBVIR-UHFFFAOYSA-N
XLogP2.67
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.67
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-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide?
The IUPAC name of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide (CID 3220425) is N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide.
What is the SMILES notation for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide?
The canonical SMILES for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide is CCC(C)C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1.
What is the InChIKey of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide?
The InChIKey is GXBFRXADGOBVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S2/c1-3-9(2)12(20)16-13-17-18-14(22-13)21-8-11(19)15-10-6-4-5-7-10/h9-10H,3-8H2,1-2H3,(H,15,19)(H,16,17,20).
What are the key properties of N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide?
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide has a molecular weight of 342.49 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide is sourced from PubChem (CID 3220425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).