5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine

C14H17N3O3S2 — CID 94032924

IUPAC5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCS(=O)(=O)c1cccc(-c2nnc(NC[C@H]3CCCO3)s2)c1
InChIInChI=1S/C14H17N3O3S2/c1-22(18,19)12-6-2-4-10(8-12)13-16-17-14(21-13)15-9-11-5-3-7-20-11/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,15,17)/t11-/m1/s1
InChIKeyXLDCSCHGUUHJBZ-LLVKDONJSA-N
MW339.44 g/mol
LogP2.20
Rot. Bonds5

About 5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine

5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 94032924) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID94032924
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Name5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCS(=O)(=O)c1cccc(-c2nnc(NC[C@H]3CCCO3)s2)c1
InChIInChI=1S/C14H17N3O3S2/c1-22(18,19)12-6-2-4-10(8-12)13-16-17-14(21-13)15-9-11-5-3-7-20-11/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,15,17)/t11-/m1/s1
InChIKeyXLDCSCHGUUHJBZ-LLVKDONJSA-N
XLogP2.20
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 94032924) is 5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine is CS(=O)(=O)c1cccc(-c2nnc(NC[C@H]3CCCO3)s2)c1.
What is the InChIKey of 5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is XLDCSCHGUUHJBZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-22(18,19)12-6-2-4-10(8-12)13-16-17-14(21-13)15-9-11-5-3-7-20-11/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,15,17)/t11-/m1/s1.
What are the key properties of 5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 339.44 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfonylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 94032924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).