3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide

C34H37N5O2S — CID 42824807

IUPAC3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(CSc2nc(-c3ccccc3)cc(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C34H37N5O2S/c40-33(35-23-30-15-8-20-41-30)29-14-7-11-27(21-29)25-42-34-36-31(28-12-5-2-6-13-28)22-32(37-34)39-18-16-38(17-19-39)24-26-9-3-1-4-10-26/h1-7,9-14,21-22,30H,8,15-20,23-25H2,(H,35,40)
InChIKeyWKJBMXMZLXICHA-UHFFFAOYSA-N
MW579.77 g/mol
LogP5.67
Rot. Bonds10

About 3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide

3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42824807) has the molecular formula C34H37N5O2S and a molecular weight of 579.77 g/mol. Its IUPAC name is 3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID42824807
Molecular FormulaC34H37N5O2S
Molecular Weight579.77 g/mol
Exact Mass579.27
IUPAC Name3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(CSc2nc(-c3ccccc3)cc(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C34H37N5O2S/c40-33(35-23-30-15-8-20-41-30)29-14-7-11-27(21-29)25-42-34-36-31(28-12-5-2-6-13-28)22-32(37-34)39-18-16-38(17-19-39)24-26-9-3-1-4-10-26/h1-7,9-14,21-22,30H,8,15-20,23-25H2,(H,35,40)
InChIKeyWKJBMXMZLXICHA-UHFFFAOYSA-N
XLogP5.67
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42830382
N-cyclopropyl-3-[(4-morpholin-4-yl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 42824789
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 83272808
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92987604
5-(4-benzylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 109228768
3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 46142807
4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46146079
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42765075
4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46143733
3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42824600
5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 42825059

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 42824807) is 3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1cccc(CSc2nc(-c3ccccc3)cc(N3CCN(Cc4ccccc4)CC3)n2)c1.
What is the InChIKey of 3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is WKJBMXMZLXICHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O2S/c40-33(35-23-30-15-8-20-41-30)29-14-7-11-27(21-29)25-42-34-36-31(28-12-5-2-6-13-28)22-32(37-34)39-18-16-38(17-19-39)24-26-9-3-1-4-10-26/h1-7,9-14,21-22,30H,8,15-20,23-25H2,(H,35,40).
What are the key properties of 3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 579.77 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42824807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).