5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide

C11H19N3O3S2 — CID 54389825

IUPAC5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCS(=O)(=O)c1nnc(C(=O)NC(C)C)s1
InChIInChI=1S/C11H19N3O3S2/c1-4-5-6-7-19(16,17)11-14-13-10(18-11)9(15)12-8(2)3/h8H,4-7H2,1-3H3,(H,12,15)
InChIKeyVFVILXHTUBUDRN-UHFFFAOYSA-N
MW305.43 g/mol
LogP1.64
Rot. Bonds7

About 5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide

5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 54389825) has the molecular formula C11H19N3O3S2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide
PubChem CID54389825
Molecular FormulaC11H19N3O3S2
Molecular Weight305.43 g/mol
Exact Mass305.09
IUPAC Name5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCS(=O)(=O)c1nnc(C(=O)NC(C)C)s1
InChIInChI=1S/C11H19N3O3S2/c1-4-5-6-7-19(16,17)11-14-13-10(18-11)9(15)12-8(2)3/h8H,4-7H2,1-3H3,(H,12,15)
InChIKeyVFVILXHTUBUDRN-UHFFFAOYSA-N
XLogP1.64
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide (CID 54389825) is 5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide is CCCCCS(=O)(=O)c1nnc(C(=O)NC(C)C)s1.
What is the InChIKey of 5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VFVILXHTUBUDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S2/c1-4-5-6-7-19(16,17)11-14-13-10(18-11)9(15)12-8(2)3/h8H,4-7H2,1-3H3,(H,12,15).
What are the key properties of 5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide?
5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 305.43 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 54389825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).