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

C17H18N4OS — CID 155502099

IUPAC(3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1nnc(N2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)s1
InChIInChI=1S/C17H18N4OS/c1-11-19-20-17(23-11)21-9-13(16(22)10-21)8-14-7-6-12-4-2-3-5-15(12)18-14/h2-7,13,16,22H,8-10H2,1H3/t13-,16-/m1/s1
InChIKeyHOQFQLPLYLIFDW-CZUORRHYSA-N
MW326.43 g/mol
LogP2.43
Rot. Bonds3

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

(3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 155502099) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is (3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID155502099
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name(3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1nnc(N2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)s1
InChIInChI=1S/C17H18N4OS/c1-11-19-20-17(23-11)21-9-13(16(22)10-21)8-14-7-6-12-4-2-3-5-15(12)18-14/h2-7,13,16,22H,8-10H2,1H3/t13-,16-/m1/s1
InChIKeyHOQFQLPLYLIFDW-CZUORRHYSA-N
XLogP2.43
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol (CID 155502099) is (3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol is Cc1nnc(N2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)s1.
What is the InChIKey of (3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is HOQFQLPLYLIFDW-CZUORRHYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11-19-20-17(23-11)21-9-13(16(22)10-21)8-14-7-6-12-4-2-3-5-15(12)18-14/h2-7,13,16,22H,8-10H2,1H3/t13-,16-/m1/s1.
What are the key properties of (3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 326.43 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 155502099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).