4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C25H34N4O2S — CID 129422640

IUPAC4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCCc1cc(N2CCCC[C@H]2C)nc(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)n1
InChIInChI=1S/C25H34N4O2S/c1-3-21-15-23(29-13-5-4-7-18(29)2)28-25(27-21)32-17-19-9-11-20(12-10-19)24(30)26-16-22-8-6-14-31-22/h9-12,15,18,22H,3-8,13-14,16-17H2,1-2H3,(H,26,30)/t18-,22-/m1/s1
InChIKeyDLNUMKMDWDISPD-XMSQKQJNSA-N
MW454.64 g/mol
LogP4.62
Rot. Bonds8

About 4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 129422640) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is 4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID129422640
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCCc1cc(N2CCCC[C@H]2C)nc(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)n1
InChIInChI=1S/C25H34N4O2S/c1-3-21-15-23(29-13-5-4-7-18(29)2)28-25(27-21)32-17-19-9-11-20(12-10-19)24(30)26-16-22-8-6-14-31-22/h9-12,15,18,22H,3-8,13-14,16-17H2,1-2H3,(H,26,30)/t18-,22-/m1/s1
InChIKeyDLNUMKMDWDISPD-XMSQKQJNSA-N
XLogP4.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 93146254
4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46146079
4-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42827423
4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42823797
4-(methylsulfanylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 18160219
4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 42826626
4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46147955
4-(azepan-1-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 43921278
4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46143733
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42830382
5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42824945
5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42825026

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 129422640) is 4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is CCc1cc(N2CCCC[C@H]2C)nc(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)n1.
What is the InChIKey of 4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is DLNUMKMDWDISPD-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-3-21-15-23(29-13-5-4-7-18(29)2)28-25(27-21)32-17-19-9-11-20(12-10-19)24(30)26-16-22-8-6-14-31-22/h9-12,15,18,22H,3-8,13-14,16-17H2,1-2H3,(H,26,30)/t18-,22-/m1/s1.
What are the key properties of 4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 454.64 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 129422640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).