2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile

C24H27N3O2S — CID 122653776

IUPAC2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1C1CCCCO1
InChIInChI=1S/C24H27N3O2S/c1-17-9-10-19(30-23-14-18(15-25)11-12-26-23)16-27(17)24(28)21-7-3-2-6-20(21)22-8-4-5-13-29-22/h2-3,6-7,11-12,14,17,19,22H,4-5,8-10,13,16H2,1H3/t17-,19-,22?/m1/s1
InChIKeyYCMVCDGLMXLFEP-ZSQVXAAVSA-N
MW421.57 g/mol
LogP4.98
Rot. Bonds4

About 2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile

2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile (PubChem CID 122653776) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile
PubChem CID122653776
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1C1CCCCO1
InChIInChI=1S/C24H27N3O2S/c1-17-9-10-19(30-23-14-18(15-25)11-12-26-23)16-27(17)24(28)21-7-3-2-6-20(21)22-8-4-5-13-29-22/h2-3,6-7,11-12,14,17,19,22H,4-5,8-10,13,16H2,1H3/t17-,19-,22?/m1/s1
InChIKeyYCMVCDGLMXLFEP-ZSQVXAAVSA-N
XLogP4.98
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile (CID 122653776) is 2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1C1CCCCO1.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The InChIKey is YCMVCDGLMXLFEP-ZSQVXAAVSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-17-9-10-19(30-23-14-18(15-25)11-12-26-23)16-27(17)24(28)21-7-3-2-6-20(21)22-8-4-5-13-29-22/h2-3,6-7,11-12,14,17,19,22H,4-5,8-10,13,16H2,1H3/t17-,19-,22?/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile has a molecular weight of 421.57 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methyl-1-[2-(oxan-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 122653776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).