[4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

C23H30N4O3S — CID 25281115

IUPAC[4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cnc(SC)nc3)CC2)c1
InChIInChI=1S/C23H30N4O3S/c1-29-19-5-6-20(22(28)27-9-3-4-10-27)21(13-19)30-18-7-11-26(12-8-18)16-17-14-24-23(31-2)25-15-17/h5-6,13-15,18H,3-4,7-12,16H2,1-2H3
InChIKeyOQIIVKSPMNRJER-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.49
Rot. Bonds7

About [4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

[4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 25281115) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is [4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID25281115
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name[4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cnc(SC)nc3)CC2)c1
InChIInChI=1S/C23H30N4O3S/c1-29-19-5-6-20(22(28)27-9-3-4-10-27)21(13-19)30-18-7-11-26(12-8-18)16-17-14-24-23(31-2)25-15-17/h5-6,13-15,18H,3-4,7-12,16H2,1-2H3
InChIKeyOQIIVKSPMNRJER-UHFFFAOYSA-N
XLogP3.49
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]oxy-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 42392064
[4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 72929364
[2-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]oxy-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 25461351
[2-(1-cyclopentylpiperidin-4-yl)oxy-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 42566083
[4-methoxy-2-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 72896336
[4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26409730
[4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26329530
[4-methoxy-2-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 45229358
[4-chloro-2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 25378744
3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42241824
[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25385116
2-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide
CID 25457226

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (CID 25281115) is [4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cnc(SC)nc3)CC2)c1.
What is the InChIKey of [4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is OQIIVKSPMNRJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-29-19-5-6-20(22(28)27-9-3-4-10-27)21(13-19)30-18-7-11-26(12-8-18)16-17-14-24-23(31-2)25-15-17/h5-6,13-15,18H,3-4,7-12,16H2,1-2H3.
What are the key properties of [4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
[4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 442.59 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 25281115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).