N-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide

C25H27N3O2S — CID 42198097

IUPACN-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide
SMILESCSc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc4cc(NC(C)=O)ccc4n3)C2)cc1
InChIInChI=1S/C25H27N3O2S/c1-17(29)26-21-9-12-24-19(14-21)5-8-22(27-24)16-28-13-3-4-20(15-28)25(30)18-6-10-23(31-2)11-7-18/h5-12,14,20H,3-4,13,15-16H2,1-2H3,(H,26,29)/t20-/m1/s1
InChIKeyYHCQXDHKCFYIIV-HXUWFJFHSA-N
MW433.58 g/mol
LogP5.01
Rot. Bonds6

About N-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide

N-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide (PubChem CID 42198097) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide
PubChem CID42198097
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide
SMILESCSc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc4cc(NC(C)=O)ccc4n3)C2)cc1
InChIInChI=1S/C25H27N3O2S/c1-17(29)26-21-9-12-24-19(14-21)5-8-22(27-24)16-28-13-3-4-20(15-28)25(30)18-6-10-23(31-2)11-7-18/h5-12,14,20H,3-4,13,15-16H2,1-2H3,(H,26,29)/t20-/m1/s1
InChIKeyYHCQXDHKCFYIIV-HXUWFJFHSA-N
XLogP5.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 25460275
(3,4-dimethoxyphenyl)-[1-(quinolin-2-ylmethyl)piperidin-3-yl]methanone
CID 45203336
[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 29185395
N-methyl-2-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-N-propan-2-ylacetamide
CID 95551255
[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42565343
N-[2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]quinolin-6-yl]acetamide
CID 131897594
N-[4-[[(3S)-3-(3-chlorobenzoyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 26405826
1-[2-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 95468973
4-(4-chlorophenyl)-N-[2-(piperidin-1-ylmethyl)quinolin-6-yl]benzamide
CID 22340293
N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 45190370
4-phenyl-N-[2-(pyrrolidin-1-ylmethyl)quinolin-6-yl]piperidine-1-carboxamide
CID 22340375

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide?
The IUPAC name of N-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide (CID 42198097) is N-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide.
What is the SMILES notation for N-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide?
The canonical SMILES for N-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide is CSc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc4cc(NC(C)=O)ccc4n3)C2)cc1.
What is the InChIKey of N-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide?
The InChIKey is YHCQXDHKCFYIIV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-17(29)26-21-9-12-24-19(14-21)5-8-22(27-24)16-28-13-3-4-20(15-28)25(30)18-6-10-23(31-2)11-7-18/h5-12,14,20H,3-4,13,15-16H2,1-2H3,(H,26,29)/t20-/m1/s1.
What are the key properties of N-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide?
N-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide has a molecular weight of 433.58 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]methyl]quinolin-6-yl]acetamide is sourced from PubChem (CID 42198097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).