4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide

C23H31N3O2S — CID 25299380

IUPAC4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide
SMILESCSCC[C@H](C)N1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
InChIInChI=1S/C23H31N3O2S/c1-18(11-16-29-2)26-14-9-22(10-15-26)28-21-5-3-20(4-6-21)23(27)25-17-19-7-12-24-13-8-19/h3-8,12-13,18,22H,9-11,14-17H2,1-2H3,(H,25,27)/t18-/m0/s1
InChIKeyUJQGBVNQAVRPSD-SFHVURJKSA-N
MW413.59 g/mol
LogP4.00
Rot. Bonds9

About 4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide

4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 25299380) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide
PubChem CID25299380
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide
SMILESCSCC[C@H](C)N1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
InChIInChI=1S/C23H31N3O2S/c1-18(11-16-29-2)26-14-9-22(10-15-26)28-21-5-3-20(4-6-21)23(27)25-17-19-7-12-24-13-8-19/h3-8,12-13,18,22H,9-11,14-17H2,1-2H3,(H,25,27)/t18-/m0/s1
InChIKeyUJQGBVNQAVRPSD-SFHVURJKSA-N
XLogP4.00
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide with MolForge

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Related Compounds

N-(pyridin-4-ylmethyl)-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 42198673
4-(3-methoxypyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 91813626
4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide
CID 42292182
N-(pyridin-2-ylmethyl)-4-[1-[(2S)-1-pyridin-3-ylpropan-2-yl]piperidin-4-yl]oxybenzamide
CID 42515899
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide
CID 25365647
N-[(4-fluorophenyl)methyl]-6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalene-2-carboxamide
CID 69073982
4-propoxy-N-(pyridin-4-ylmethyl)benzamide
CID 6459003
N-benzyl-3-[1-[(2R)-4,4,4-trifluorobutan-2-yl]piperidin-4-yl]oxybenzamide
CID 42147497
4-(4-methylpiperidine-1-carbonyl)-N-(pyridin-4-ylmethyl)benzamide
CID 109044877
1-[2-(4-methylpiperidin-1-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 60598083
4-cyclopentyloxy-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 56557686
4-(4-fluorophenoxy)-N-(pyridin-4-ylmethyl)benzamide
CID 24517908

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide (CID 25299380) is 4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide is CSCC[C@H](C)N1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1.
What is the InChIKey of 4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is UJQGBVNQAVRPSD-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-18(11-16-29-2)26-14-9-22(10-15-26)28-21-5-3-20(4-6-21)23(27)25-17-19-7-12-24-13-8-19/h3-8,12-13,18,22H,9-11,14-17H2,1-2H3,(H,25,27)/t18-/m0/s1.
What are the key properties of 4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide?
4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 413.59 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 25299380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).