[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone

C22H19N5O2S — CID 135117582

IUPAC[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ncccn2)n1)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1
InChIInChI=1S/C22H19N5O2S/c28-19-12-27(22(29)18-13-30-21(26-18)20-23-8-3-9-24-20)11-15(19)10-16-7-6-14-4-1-2-5-17(14)25-16/h1-9,13,15,19,28H,10-12H2/t15-,19-/m1/s1
InChIKeyWHOJJYGXKBXYJW-DNVCBOLYSA-N
MW417.49 g/mol
LogP2.82
Rot. Bonds4

About [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone

[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 135117582) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID135117582
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ncccn2)n1)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1
InChIInChI=1S/C22H19N5O2S/c28-19-12-27(22(29)18-13-30-21(26-18)20-23-8-3-9-24-20)11-15(19)10-16-7-6-14-4-1-2-5-17(14)25-16/h1-9,13,15,19,28H,10-12H2/t15-,19-/m1/s1
InChIKeyWHOJJYGXKBXYJW-DNVCBOLYSA-N
XLogP2.82
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
CID 155492449
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 155505876
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 155499230
(2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 155505920
[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135098723
2-(cyclopropylamino)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110284
(2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134705147
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-2-methyl-4-pyridinyl)methanone
CID 155492509
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 135110554
2-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 135120865
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 134702629
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 124588883

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone (CID 135117582) is [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2ncccn2)n1)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is WHOJJYGXKBXYJW-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c28-19-12-27(22(29)18-13-30-21(26-18)20-23-8-3-9-24-20)11-15(19)10-16-7-6-14-4-1-2-5-17(14)25-16/h1-9,13,15,19,28H,10-12H2/t15-,19-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 417.49 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 135117582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).