2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide

C17H23N3O3S — CID 91831433

IUPAC2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide
SMILESO=C(CSCC1CC1)N[C@@H]1CCN(C(=O)c2ccccn2)C[C@H]1O
InChIInChI=1S/C17H23N3O3S/c21-15-9-20(17(23)14-3-1-2-7-18-14)8-6-13(15)19-16(22)11-24-10-12-4-5-12/h1-3,7,12-13,15,21H,4-6,8-11H2,(H,19,22)/t13-,15-/m1/s1
InChIKeyKHTJRWIMDRGHQK-UKRRQHHQSA-N
MW349.46 g/mol
LogP0.92
Rot. Bonds6

About 2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide

2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide (PubChem CID 91831433) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide
PubChem CID91831433
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide
SMILESO=C(CSCC1CC1)N[C@@H]1CCN(C(=O)c2ccccn2)C[C@H]1O
InChIInChI=1S/C17H23N3O3S/c21-15-9-20(17(23)14-3-1-2-7-18-14)8-6-13(15)19-16(22)11-24-10-12-4-5-12/h1-3,7,12-13,15,21H,4-6,8-11H2,(H,19,22)/t13-,15-/m1/s1
InChIKeyKHTJRWIMDRGHQK-UKRRQHHQSA-N
XLogP0.92
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]-2-methylsulfanylbenzamide
CID 91843922
benzyl 3-hydroxy-4-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 66706127
(3-aminopyrrolidin-1-yl)-pyridin-2-ylmethanone
CID 59657975
[(3R)-3-aminopyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 53256401
4-chloro-3-fluoro-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]benzamide
CID 91840759
[3-(aminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 62063206
[(3R,4R)-3-hydroxy-4-[(4-methylphthalazin-1-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 118780699
3-hydroxy-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]-4-methoxybenzamide
CID 91835978
N-[(3R,4R)-3-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]pyridine-2-carboxamide
CID 70765532
N-[(3R,4R)-3-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
CID 70756562
[4-(aminomethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 21221047
[(3R,4R)-3-hydroxy-4-[(6-methyl-2-propylpyrimidin-4-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 91834088

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide (CID 91831433) is 2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide is O=C(CSCC1CC1)N[C@@H]1CCN(C(=O)c2ccccn2)C[C@H]1O.
What is the InChIKey of 2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide?
The InChIKey is KHTJRWIMDRGHQK-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H23N3O3S/c21-15-9-20(17(23)14-3-1-2-7-18-14)8-6-13(15)19-16(22)11-24-10-12-4-5-12/h1-3,7,12-13,15,21H,4-6,8-11H2,(H,19,22)/t13-,15-/m1/s1.
What are the key properties of 2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide?
2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide has a molecular weight of 349.46 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfanyl)-N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 91831433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).