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

C23H26N4OS — CID 118167434

IUPAC2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1N1CCCC1
InChIInChI=1S/C23H26N4OS/c1-17-8-9-19(29-22-14-18(15-24)10-11-25-22)16-27(17)23(28)20-6-2-3-7-21(20)26-12-4-5-13-26/h2-3,6-7,10-11,14,17,19H,4-5,8-9,12-13,16H2,1H3/t17-,19-/m1/s1
InChIKeyFSJZGDPYTRMZRN-IEBWSBKVSA-N
MW406.56 g/mol
LogP4.34
Rot. Bonds4

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

2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile (PubChem CID 118167434) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile
PubChem CID118167434
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1N1CCCC1
InChIInChI=1S/C23H26N4OS/c1-17-8-9-19(29-22-14-18(15-24)10-11-25-22)16-27(17)23(28)20-6-2-3-7-21(20)26-12-4-5-13-26/h2-3,6-7,10-11,14,17,19H,4-5,8-9,12-13,16H2,1H3/t17-,19-/m1/s1
InChIKeyFSJZGDPYTRMZRN-IEBWSBKVSA-N
XLogP4.34
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.34
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-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile (CID 118167434) is 2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1N1CCCC1.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The InChIKey is FSJZGDPYTRMZRN-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-17-8-9-19(29-22-14-18(15-24)10-11-25-22)16-27(17)23(28)20-6-2-3-7-21(20)26-12-4-5-13-26/h2-3,6-7,10-11,14,17,19H,4-5,8-9,12-13,16H2,1H3/t17-,19-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile?
2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile has a molecular weight of 406.56 g/mol, XLogP of 4.34, 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-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 118167434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).