3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C17H19ClN4OS — CID 2419809

IUPAC3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCSc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H19ClN4OS/c18-14-2-4-15(5-3-14)24-13-6-16(23)21-9-11-22(12-10-21)17-19-7-1-8-20-17/h1-5,7-8H,6,9-13H2
InChIKeyGOTFWRBQQMLFGB-UHFFFAOYSA-N
MW362.89 g/mol
LogP2.96
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 2419809) has the molecular formula C17H19ClN4OS and a molecular weight of 362.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID2419809
Molecular FormulaC17H19ClN4OS
Molecular Weight362.89 g/mol
Exact Mass362.10
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCSc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H19ClN4OS/c18-14-2-4-15(5-3-14)24-13-6-16(23)21-9-11-22(12-10-21)17-19-7-1-8-20-17/h1-5,7-8H,6,9-13H2
InChIKeyGOTFWRBQQMLFGB-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 2419809) is 3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCSc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is GOTFWRBQQMLFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4OS/c18-14-2-4-15(5-3-14)24-13-6-16(23)21-9-11-22(12-10-21)17-19-7-1-8-20-17/h1-5,7-8H,6,9-13H2.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 362.89 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 2419809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).