(3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C17H17N5OS — CID 155505600

IUPAC(3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2nnc(-c3ccccc3)s2)C[C@H]1Cc1cnccn1
InChIInChI=1S/C17H17N5OS/c23-15-11-22(10-13(15)8-14-9-18-6-7-19-14)17-21-20-16(24-17)12-4-2-1-3-5-12/h1-7,9,13,15,23H,8,10-11H2/t13-,15-/m1/s1
InChIKeyPCBDKDOEAMEGFG-UKRRQHHQSA-N
MW339.42 g/mol
LogP2.03
Rot. Bonds4

About (3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 155505600) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is (3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID155505600
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name(3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2nnc(-c3ccccc3)s2)C[C@H]1Cc1cnccn1
InChIInChI=1S/C17H17N5OS/c23-15-11-22(10-13(15)8-14-9-18-6-7-19-14)17-21-20-16(24-17)12-4-2-1-3-5-12/h1-7,9,13,15,23H,8,10-11H2/t13-,15-/m1/s1
InChIKeyPCBDKDOEAMEGFG-UKRRQHHQSA-N
XLogP2.03
TPSA75.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714740
(3S,4R)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 155501660
(3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706124
(E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 155506731
(3S,4R)-1-(3-methoxy-6-methyl-2-pyridinyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 155492969
(3S,4R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135091600
2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110317
(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134708878
(3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
CID 155502099
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 155501090
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134705357
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 134697461

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 155505600) is (3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(c2nnc(-c3ccccc3)s2)C[C@H]1Cc1cnccn1.
What is the InChIKey of (3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is PCBDKDOEAMEGFG-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H17N5OS/c23-15-11-22(10-13(15)8-14-9-18-6-7-19-14)17-21-20-16(24-17)12-4-2-1-3-5-12/h1-7,9,13,15,23H,8,10-11H2/t13-,15-/m1/s1.
What are the key properties of (3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 339.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 155505600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).