3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide

C31H32ClN5OS — CID 3623060

IUPAC3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1cccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C31H32ClN5OS/c32-28-21-29(37-18-16-36(17-19-37)22-25-10-5-2-6-11-25)35-31(34-28)39-23-26-12-7-13-27(20-26)30(38)33-15-14-24-8-3-1-4-9-24/h1-13,20-21H,14-19,22-23H2,(H,33,38)
InChIKeyKXLOJOXAVBECRL-UHFFFAOYSA-N
MW558.15 g/mol
LogP5.72
Rot. Bonds10

About 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide

3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide (PubChem CID 3623060) has the molecular formula C31H32ClN5OS and a molecular weight of 558.15 g/mol. Its IUPAC name is 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
PubChem CID3623060
Molecular FormulaC31H32ClN5OS
Molecular Weight558.15 g/mol
Exact Mass557.20
IUPAC Name3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1cccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C31H32ClN5OS/c32-28-21-29(37-18-16-36(17-19-37)22-25-10-5-2-6-11-25)35-31(34-28)39-23-26-12-7-13-27(20-26)30(38)33-15-14-24-8-3-1-4-9-24/h1-13,20-21H,14-19,22-23H2,(H,33,38)
InChIKeyKXLOJOXAVBECRL-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-(2-phenylethyl)benzamide
CID 42766290
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42765075
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42754190
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 3990500
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 4519655
[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 4664451
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 4313402
N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42765055
3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42824600

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide?
The IUPAC name of 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide (CID 3623060) is 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1cccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)c1.
What is the InChIKey of 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide?
The InChIKey is KXLOJOXAVBECRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5OS/c32-28-21-29(37-18-16-36(17-19-37)22-25-10-5-2-6-11-25)35-31(34-28)39-23-26-12-7-13-27(20-26)30(38)33-15-14-24-8-3-1-4-9-24/h1-13,20-21H,14-19,22-23H2,(H,33,38).
What are the key properties of 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide?
3-[[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 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 3623060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).