N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

C13H22N4O2S2 — CID 1462642

IUPACN-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)N(C(C)C)C(C)C)s1
InChIInChI=1S/C13H22N4O2S2/c1-6-10(18)14-12-15-16-13(21-12)20-7-11(19)17(8(2)3)9(4)5/h8-9H,6-7H2,1-5H3,(H,14,15,18)
InChIKeyKJPKMPRBXGFOLB-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.62
Rot. Bonds7

About N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 1462642) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID1462642
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC NameN-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)N(C(C)C)C(C)C)s1
InChIInChI=1S/C13H22N4O2S2/c1-6-10(18)14-12-15-16-13(21-12)20-7-11(19)17(8(2)3)9(4)5/h8-9H,6-7H2,1-5H3,(H,14,15,18)
InChIKeyKJPKMPRBXGFOLB-UHFFFAOYSA-N
XLogP2.62
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.62
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-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 1462642) is N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(SCC(=O)N(C(C)C)C(C)C)s1.
What is the InChIKey of N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is KJPKMPRBXGFOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-6-10(18)14-12-15-16-13(21-12)20-7-11(19)17(8(2)3)9(4)5/h8-9H,6-7H2,1-5H3,(H,14,15,18).
What are the key properties of N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 330.48 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 1462642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).