1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C15H20N4O3S2 — CID 134714740

IUPAC1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2nnc(-c3ccccc3)s2)C[C@@H]1O
InChIInChI=1S/C15H20N4O3S2/c1-18(2)24(21,22)10-12-8-19(9-13(12)20)15-17-16-14(23-15)11-6-4-3-5-7-11/h3-7,12-13,20H,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeySEHHCRDDHKSUGQ-STQMWFEESA-N
MW368.48 g/mol
LogP0.89
Rot. Bonds5

About 1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134714740) has the molecular formula C15H20N4O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134714740
Molecular FormulaC15H20N4O3S2
Molecular Weight368.48 g/mol
Exact Mass368.10
IUPAC Name1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2nnc(-c3ccccc3)s2)C[C@@H]1O
InChIInChI=1S/C15H20N4O3S2/c1-18(2)24(21,22)10-12-8-19(9-13(12)20)15-17-16-14(23-15)11-6-4-3-5-7-11/h3-7,12-13,20H,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeySEHHCRDDHKSUGQ-STQMWFEESA-N
XLogP0.89
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134714740) is 1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(c2nnc(-c3ccccc3)s2)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is SEHHCRDDHKSUGQ-STQMWFEESA-N. The full InChI is InChI=1S/C15H20N4O3S2/c1-18(2)24(21,22)10-12-8-19(9-13(12)20)15-17-16-14(23-15)11-6-4-3-5-7-11/h3-7,12-13,20H,8-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 368.48 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134714740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).