(2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

C14H19ClN2OS — CID 107023233

IUPAC(2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cc(S)ccc2Cl)CC1
InChIInChI=1S/C14H19ClN2OS/c1-10(2)16-5-7-17(8-6-16)14(18)12-9-11(19)3-4-13(12)15/h3-4,9-10,19H,5-8H2,1-2H3
InChIKeyBQHVPDVAJMAJSL-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.79
Rot. Bonds2

About (2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

(2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 107023233) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is (2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID107023233
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name(2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cc(S)ccc2Cl)CC1
InChIInChI=1S/C14H19ClN2OS/c1-10(2)16-5-7-17(8-6-16)14(18)12-9-11(19)3-4-13(12)15/h3-4,9-10,19H,5-8H2,1-2H3
InChIKeyBQHVPDVAJMAJSL-UHFFFAOYSA-N
XLogP2.79
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43584913
(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone
CID 107023902
(2-chloro-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024682
(2-chloro-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029313
(2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 107030694
(4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone
CID 107027866
(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034172
(4-chloro-2-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039260
(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338
(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039261
(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028580
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (CID 107023233) is (2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2cc(S)ccc2Cl)CC1.
What is the InChIKey of (2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is BQHVPDVAJMAJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-10(2)16-5-7-17(8-6-16)14(18)12-9-11(19)3-4-13(12)15/h3-4,9-10,19H,5-8H2,1-2H3.
What are the key properties of (2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 298.84 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 107023233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).