(4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone

C23H25N3OS — CID 25275190

IUPAC(4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
SMILESCSc1ccc(C(=O)[C@@H]2CCCN(Cc3cccn3-c3cccnc3)C2)cc1
InChIInChI=1S/C23H25N3OS/c1-28-22-10-8-18(9-11-22)23(27)19-5-3-13-25(16-19)17-21-7-4-14-26(21)20-6-2-12-24-15-20/h2,4,6-12,14-15,19H,3,5,13,16-17H2,1H3/t19-/m1/s1
InChIKeyOJGPOHOXFKPODP-LJQANCHMSA-N
MW391.54 g/mol
LogP4.69
Rot. Bonds6

About (4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone

(4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone (PubChem CID 25275190) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
PubChem CID25275190
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name(4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
SMILESCSc1ccc(C(=O)[C@@H]2CCCN(Cc3cccn3-c3cccnc3)C2)cc1
InChIInChI=1S/C23H25N3OS/c1-28-22-10-8-18(9-11-22)23(27)19-5-3-13-25(16-19)17-21-7-4-14-26(21)20-6-2-12-24-15-20/h2,4,6-12,14-15,19H,3,5,13,16-17H2,1H3/t19-/m1/s1
InChIKeyOJGPOHOXFKPODP-LJQANCHMSA-N
XLogP4.69
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanol
CID 95857174
[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 25460275
(9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 50965676
(4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
CID 42520305
[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42565343
(3R)-N-[4-(furan-2-yl)phenyl]-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidine-3-carboxamide
CID 42526517
[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 29185395
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380145
[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380142
(4-phenylphenyl)-[1-(pyridin-3-ylmethyl)piperidin-3-yl]methanone
CID 45178461
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
[(3S)-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42216012

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone (CID 25275190) is (4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone is CSc1ccc(C(=O)[C@@H]2CCCN(Cc3cccn3-c3cccnc3)C2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is OJGPOHOXFKPODP-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-28-22-10-8-18(9-11-22)23(27)19-5-3-13-25(16-19)17-21-7-4-14-26(21)20-6-2-12-24-15-20/h2,4,6-12,14-15,19H,3,5,13,16-17H2,1H3/t19-/m1/s1.
What are the key properties of (4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone?
(4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 391.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 25275190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).