[1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone

C14H18ClN3OS — CID 71862278

IUPAC[1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CCCN1c1ccncc1Cl)N1CCSCC1
InChIInChI=1S/C14H18ClN3OS/c15-11-10-16-4-3-12(11)18-5-1-2-13(18)14(19)17-6-8-20-9-7-17/h3-4,10,13H,1-2,5-9H2
InChIKeyRQTKULIBOIFBDL-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.28
Rot. Bonds2

About [1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone

[1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone (PubChem CID 71862278) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is [1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
PubChem CID71862278
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name[1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CCCN1c1ccncc1Cl)N1CCSCC1
InChIInChI=1S/C14H18ClN3OS/c15-11-10-16-4-3-12(11)18-5-1-2-13(18)14(19)17-6-8-20-9-7-17/h3-4,10,13H,1-2,5-9H2
InChIKeyRQTKULIBOIFBDL-UHFFFAOYSA-N
XLogP2.28
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone (CID 71862278) is [1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone is O=C(C1CCCN1c1ccncc1Cl)N1CCSCC1.
What is the InChIKey of [1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is RQTKULIBOIFBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c15-11-10-16-4-3-12(11)18-5-1-2-13(18)14(19)17-6-8-20-9-7-17/h3-4,10,13H,1-2,5-9H2.
What are the key properties of [1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
[1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 311.84 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-pyridinyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 71862278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).