4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide

C31H32ClN5OS — CID 42766290

IUPAC4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C31H32ClN5OS/c32-28-21-29(37-19-17-36(18-20-37)22-25-9-5-2-6-10-25)35-31(34-28)39-23-26-11-13-27(14-12-26)30(38)33-16-15-24-7-3-1-4-8-24/h1-14,21H,15-20,22-23H2,(H,33,38)
InChIKeyQAZRLNCKOYLFLK-UHFFFAOYSA-N
MW558.15 g/mol
LogP5.72
Rot. Bonds10

About 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide

4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide (PubChem CID 42766290) has the molecular formula C31H32ClN5OS and a molecular weight of 558.15 g/mol. Its IUPAC name is 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
PubChem CID42766290
Molecular FormulaC31H32ClN5OS
Molecular Weight558.15 g/mol
Exact Mass557.20
IUPAC Name4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C31H32ClN5OS/c32-28-21-29(37-19-17-36(18-20-37)22-25-9-5-2-6-10-25)35-31(34-28)39-23-26-11-13-27(14-12-26)30(38)33-16-15-24-7-3-1-4-8-24/h1-14,21H,15-20,22-23H2,(H,33,38)
InChIKeyQAZRLNCKOYLFLK-UHFFFAOYSA-N
XLogP5.72
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.15
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 4313402
N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3465247
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 42765106
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42765075
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42753822

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide?
The IUPAC name of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide (CID 42766290) is 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1ccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide?
The InChIKey is QAZRLNCKOYLFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5OS/c32-28-21-29(37-19-17-36(18-20-37)22-25-9-5-2-6-10-25)35-31(34-28)39-23-26-11-13-27(14-12-26)30(38)33-16-15-24-7-3-1-4-8-24/h1-14,21H,15-20,22-23H2,(H,33,38).
What are the key properties of 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide?
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide has a molecular weight of 558.15 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42766290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).