3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide

C15H19N3O3S2 — CID 6488988

IUPAC3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)c1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C15H19N3O3S2/c1-11(2)14-17-18-15(22-14)16-13(19)8-9-23(20,21)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,18,19)
InChIKeyBXGGNWBQXDYEIK-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.61
Rot. Bonds7

About 3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide

3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 6488988) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID6488988
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC Name3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)c1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C15H19N3O3S2/c1-11(2)14-17-18-15(22-14)16-13(19)8-9-23(20,21)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,18,19)
InChIKeyBXGGNWBQXDYEIK-UHFFFAOYSA-N
XLogP2.61
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide (CID 6488988) is 3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide is CC(C)c1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1.
What is the InChIKey of 3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is BXGGNWBQXDYEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-11(2)14-17-18-15(22-14)16-13(19)8-9-23(20,21)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,18,19).
What are the key properties of 3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?
3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 353.47 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 6488988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).