3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide

C30H35N5O4S — CID 42830382

IUPAC3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(SCc2cccc(C(=O)NCC3CCCO3)c2)n1
InChIInChI=1S/C30H35N5O4S/c1-21-14-28(35-11-9-34(10-12-35)18-22-7-8-26-27(16-22)39-20-38-26)33-30(32-21)40-19-23-4-2-5-24(15-23)29(36)31-17-25-6-3-13-37-25/h2,4-5,7-8,14-16,25H,3,6,9-13,17-20H2,1H3,(H,31,36)
InChIKeySXOBGDWGRMVQKB-UHFFFAOYSA-N
MW561.71 g/mol
LogP4.04
Rot. Bonds9

About 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide

3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42830382) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID42830382
Molecular FormulaC30H35N5O4S
Molecular Weight561.71 g/mol
Exact Mass561.24
IUPAC Name3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(SCc2cccc(C(=O)NCC3CCCO3)c2)n1
InChIInChI=1S/C30H35N5O4S/c1-21-14-28(35-11-9-34(10-12-35)18-22-7-8-26-27(16-22)39-20-38-26)33-30(32-21)40-19-23-4-2-5-24(15-23)29(36)31-17-25-6-3-13-37-25/h2,4-5,7-8,14-16,25H,3,6,9-13,17-20H2,1H3,(H,31,36)
InChIKeySXOBGDWGRMVQKB-UHFFFAOYSA-N
XLogP4.04
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42823799
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 42830374
3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824807
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42830887
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
CID 46146397
4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46146079
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92987604
3-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93146465
3-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93146464
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42856182
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46146396
3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46146385

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 42830382) is 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide is Cc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(SCc2cccc(C(=O)NCC3CCCO3)c2)n1.
What is the InChIKey of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is SXOBGDWGRMVQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-21-14-28(35-11-9-34(10-12-35)18-22-7-8-26-27(16-22)39-20-38-26)33-30(32-21)40-19-23-4-2-5-24(15-23)29(36)31-17-25-6-3-13-37-25/h2,4-5,7-8,14-16,25H,3,6,9-13,17-20H2,1H3,(H,31,36).
What are the key properties of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 561.71 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42830382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).