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

C17H18N4OS — CID 157013278

IUPAC(3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
SMILESCc1nsc(N2C[C@@H](Cc3ccnc4ccccc34)[C@H](O)C2)n1
InChIInChI=1S/C17H18N4OS/c1-11-19-17(23-20-11)21-9-13(16(22)10-21)8-12-6-7-18-15-5-3-2-4-14(12)15/h2-7,13,16,22H,8-10H2,1H3/t13-,16-/m1/s1
InChIKeyMKIYSUAOFHNISJ-CZUORRHYSA-N
MW326.43 g/mol
LogP2.43
Rot. Bonds3

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

(3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 157013278) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is (3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID157013278
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name(3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
SMILESCc1nsc(N2C[C@@H](Cc3ccnc4ccccc34)[C@H](O)C2)n1
InChIInChI=1S/C17H18N4OS/c1-11-19-17(23-20-11)21-9-13(16(22)10-21)8-12-6-7-18-15-5-3-2-4-14(12)15/h2-7,13,16,22H,8-10H2,1H3/t13-,16-/m1/s1
InChIKeyMKIYSUAOFHNISJ-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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Related Compounds

(3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 135103759
6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 155502094
3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 155502589
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707297
methyl 5-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carboxylate
CID 155501230
(3S,4R)-1-(4-methylpent-3-enyl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 135109527
(3R,4R)-1-(2-amino-7H-purin-6-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 155909247
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134714631
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 155505985
1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 135107894
cyclopentyl-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134708862
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone
CID 134714216

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol (CID 157013278) is (3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol is Cc1nsc(N2C[C@@H](Cc3ccnc4ccccc34)[C@H](O)C2)n1.
What is the InChIKey of (3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is MKIYSUAOFHNISJ-CZUORRHYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11-19-17(23-20-11)21-9-13(16(22)10-21)8-12-6-7-18-15-5-3-2-4-14(12)15/h2-7,13,16,22H,8-10H2,1H3/t13-,16-/m1/s1.
What are the key properties of (3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-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-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 157013278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).