(4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone

C15H23ClN4OS — CID 77094588

IUPAC(4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone
SMILESCCn1cc(Cl)c(C(=O)N2CCC(N3CCSCC3)CC2)n1
InChIInChI=1S/C15H23ClN4OS/c1-2-20-11-13(16)14(17-20)15(21)19-5-3-12(4-6-19)18-7-9-22-10-8-18/h11-12H,2-10H2,1H3
InChIKeyNGVJSYRAMVKOCS-UHFFFAOYSA-N
MW342.90 g/mol
LogP2.21
Rot. Bonds3

About (4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone

(4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 77094588) has the molecular formula C15H23ClN4OS and a molecular weight of 342.90 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone
PubChem CID77094588
Molecular FormulaC15H23ClN4OS
Molecular Weight342.90 g/mol
Exact Mass342.13
IUPAC Name(4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone
SMILESCCn1cc(Cl)c(C(=O)N2CCC(N3CCSCC3)CC2)n1
InChIInChI=1S/C15H23ClN4OS/c1-2-20-11-13(16)14(17-20)15(21)19-5-3-12(4-6-19)18-7-9-22-10-8-18/h11-12H,2-10H2,1H3
InChIKeyNGVJSYRAMVKOCS-UHFFFAOYSA-N
XLogP2.21
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.90
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of (4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone (CID 77094588) is (4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for (4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone is CCn1cc(Cl)c(C(=O)N2CCC(N3CCSCC3)CC2)n1.
What is the InChIKey of (4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is NGVJSYRAMVKOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4OS/c1-2-20-11-13(16)14(17-20)15(21)19-5-3-12(4-6-19)18-7-9-22-10-8-18/h11-12H,2-10H2,1H3.
What are the key properties of (4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone?
(4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 342.90 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrazol-3-yl)-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 77094588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).