(1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone

C15H21N3OS — CID 135196336

IUPAC(1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone
SMILESCC(S)N1CCN(C(=O)C2(c3ccccn3)CC2)CC1
InChIInChI=1S/C15H21N3OS/c1-12(20)17-8-10-18(11-9-17)14(19)15(5-6-15)13-4-2-3-7-16-13/h2-4,7,12,20H,5-6,8-11H2,1H3
InChIKeyGOHNDFZLTCKMJZ-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.53
Rot. Bonds3

About (1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone

(1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone (PubChem CID 135196336) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is (1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone
PubChem CID135196336
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name(1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone
SMILESCC(S)N1CCN(C(=O)C2(c3ccccn3)CC2)CC1
InChIInChI=1S/C15H21N3OS/c1-12(20)17-8-10-18(11-9-17)14(19)15(5-6-15)13-4-2-3-7-16-13/h2-4,7,12,20H,5-6,8-11H2,1H3
InChIKeyGOHNDFZLTCKMJZ-UHFFFAOYSA-N
XLogP1.53
TPSA36.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone?
The IUPAC name of (1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone (CID 135196336) is (1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone is CC(S)N1CCN(C(=O)C2(c3ccccn3)CC2)CC1.
What is the InChIKey of (1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone?
The InChIKey is GOHNDFZLTCKMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-12(20)17-8-10-18(11-9-17)14(19)15(5-6-15)13-4-2-3-7-16-13/h2-4,7,12,20H,5-6,8-11H2,1H3.
What are the key properties of (1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone?
(1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone has a molecular weight of 291.42 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyridin-2-ylcyclopropyl)-[4-(1-sulfanylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 135196336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).