1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone

C22H28FN5OS — CID 53001392

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone
SMILESCC1CCCCN1c1cc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C22H28FN5OS/c1-17-4-2-3-9-28(17)20-14-21(25-16-24-20)30-15-22(29)27-12-10-26(11-13-27)19-7-5-18(23)6-8-19/h5-8,14,16-17H,2-4,9-13,15H2,1H3
InChIKeyGPHCWRPRUTZGLS-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.44
Rot. Bonds5

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone (PubChem CID 53001392) has the molecular formula C22H28FN5OS and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone
PubChem CID53001392
Molecular FormulaC22H28FN5OS
Molecular Weight429.57 g/mol
Exact Mass429.20
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone
SMILESCC1CCCCN1c1cc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C22H28FN5OS/c1-17-4-2-3-9-28(17)20-14-21(25-16-24-20)30-15-22(29)27-12-10-26(11-13-27)19-7-5-18(23)6-8-19/h5-8,14,16-17H,2-4,9-13,15H2,1H3
InChIKeyGPHCWRPRUTZGLS-UHFFFAOYSA-N
XLogP3.44
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloro-4-fluorophenyl)-2-[6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093364
N-(2-chloro-4-fluorophenyl)-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136701
N-(3-chloro-4-fluorophenyl)-2-[6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093369
1-(4-fluorophenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone
CID 110278160
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 51190704
6-[(2S)-2-methylpiperidin-1-yl]pyrimidine-4-carboxylic acid
CID 129353783
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-methylcyclohexyl)amino]ethanone
CID 112770227
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 17423624
N-(4-fluorophenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136600
6-(2-methylpiperidin-1-yl)pyrimidin-4-amine
CID 66520649
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone (CID 53001392) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone is CC1CCCCN1c1cc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)ncn1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone?
The InChIKey is GPHCWRPRUTZGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5OS/c1-17-4-2-3-9-28(17)20-14-21(25-16-24-20)30-15-22(29)27-12-10-26(11-13-27)19-7-5-18(23)6-8-19/h5-8,14,16-17H,2-4,9-13,15H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone has a molecular weight of 429.57 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 53001392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).