[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone

C20H18ClN3OS — CID 56660085

IUPAC[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1
InChIInChI=1S/C20H18ClN3OS/c1-13-8-17(14-4-2-5-15(21)9-14)23-10-16(13)18-6-3-7-24(18)20(25)19-11-22-12-26-19/h2,4-5,8-12,18H,3,6-7H2,1H3
InChIKeyXRCGULJGUJOUTJ-UHFFFAOYSA-N
MW383.90 g/mol
LogP5.14
Rot. Bonds3

About [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone

[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 56660085) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID56660085
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1
InChIInChI=1S/C20H18ClN3OS/c1-13-8-17(14-4-2-5-15(21)9-14)23-10-16(13)18-6-3-7-24(18)20(25)19-11-22-12-26-19/h2,4-5,8-12,18H,3,6-7H2,1H3
InChIKeyXRCGULJGUJOUTJ-UHFFFAOYSA-N
XLogP5.14
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone (CID 56660085) is [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone is Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1.
What is the InChIKey of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is XRCGULJGUJOUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-13-8-17(14-4-2-5-15(21)9-14)23-10-16(13)18-6-3-7-24(18)20(25)19-11-22-12-26-19/h2,4-5,8-12,18H,3,6-7H2,1H3.
What are the key properties of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 383.90 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 56660085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).