6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide

C13H25N5OS2 — CID 63738554

IUPAC6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide
SMILESCCNC(C)(CCCCSc1nnc(N(C)C)s1)C(N)=O
InChIInChI=1S/C13H25N5OS2/c1-5-15-13(2,10(14)19)8-6-7-9-20-12-17-16-11(21-12)18(3)4/h15H,5-9H2,1-4H3,(H2,14,19)
InChIKeyKLBHVJBXWVJATR-UHFFFAOYSA-N
MW331.51 g/mol
LogP1.72
Rot. Bonds10

About 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide

6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide (PubChem CID 63738554) has the molecular formula C13H25N5OS2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide.

Molecular Properties

Compound Name6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide
PubChem CID63738554
Molecular FormulaC13H25N5OS2
Molecular Weight331.51 g/mol
Exact Mass331.15
IUPAC Name6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide
SMILESCCNC(C)(CCCCSc1nnc(N(C)C)s1)C(N)=O
InChIInChI=1S/C13H25N5OS2/c1-5-15-13(2,10(14)19)8-6-7-9-20-12-17-16-11(21-12)18(3)4/h15H,5-9H2,1-4H3,(H2,14,19)
InChIKeyKLBHVJBXWVJATR-UHFFFAOYSA-N
XLogP1.72
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide?
The IUPAC name of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide (CID 63738554) is 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide.
What is the SMILES notation for 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide?
The canonical SMILES for 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide is CCNC(C)(CCCCSc1nnc(N(C)C)s1)C(N)=O.
What is the InChIKey of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide?
The InChIKey is KLBHVJBXWVJATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5OS2/c1-5-15-13(2,10(14)19)8-6-7-9-20-12-17-16-11(21-12)18(3)4/h15H,5-9H2,1-4H3,(H2,14,19).
What are the key properties of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide?
6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide has a molecular weight of 331.51 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide is sourced from PubChem (CID 63738554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).