4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide

C28H33ClFN5OS — CID 3933447

IUPAC4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C28H33ClFN5OS/c1-2-3-4-7-14-31-27(36)22-12-10-21(11-13-22)20-37-28-32-25(29)19-26(33-28)35-17-15-34(16-18-35)24-9-6-5-8-23(24)30/h5-6,8-13,19H,2-4,7,14-18,20H2,1H3,(H,31,36)
InChIKeyBGLGFEBYQDPIMU-UHFFFAOYSA-N
MW542.12 g/mol
LogP6.20
Rot. Bonds11

About 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide

4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide (PubChem CID 3933447) has the molecular formula C28H33ClFN5OS and a molecular weight of 542.12 g/mol. Its IUPAC name is 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
PubChem CID3933447
Molecular FormulaC28H33ClFN5OS
Molecular Weight542.12 g/mol
Exact Mass541.21
IUPAC Name4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C28H33ClFN5OS/c1-2-3-4-7-14-31-27(36)22-12-10-21(11-13-22)20-37-28-32-25(29)19-26(33-28)35-17-15-34(16-18-35)24-9-6-5-8-23(24)30/h5-6,8-13,19H,2-4,7,14-18,20H2,1H3,(H,31,36)
InChIKeyBGLGFEBYQDPIMU-UHFFFAOYSA-N
XLogP6.20
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.12
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide 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

4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide
CID 4039308
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 4242291
[4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 5131755
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 3880542
4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
CID 42754315
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 42766290
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 4559958

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide?
The IUPAC name of 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide (CID 3933447) is 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide.
What is the SMILES notation for 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide?
The canonical SMILES for 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide is CCCCCCNC(=O)c1ccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)cc1.
What is the InChIKey of 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide?
The InChIKey is BGLGFEBYQDPIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5OS/c1-2-3-4-7-14-31-27(36)22-12-10-21(11-13-22)20-37-28-32-25(29)19-26(33-28)35-17-15-34(16-18-35)24-9-6-5-8-23(24)30/h5-6,8-13,19H,2-4,7,14-18,20H2,1H3,(H,31,36).
What are the key properties of 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide?
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide has a molecular weight of 542.12 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide is sourced from PubChem (CID 3933447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).