(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide

C23H28N2O3S — CID 95087458

IUPAC(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@]2(C)CCCN(C(=O)CSc3ccccc3)C2)c1
InChIInChI=1S/C23H28N2O3S/c1-23(22(27)24-15-18-8-6-9-19(14-18)28-2)12-7-13-25(17-23)21(26)16-29-20-10-4-3-5-11-20/h3-6,8-11,14H,7,12-13,15-17H2,1-2H3,(H,24,27)/t23-/m1/s1
InChIKeyYPRUAMATGKJNIX-HSZRJFAPSA-N
MW412.56 g/mol
LogP3.73
Rot. Bonds7

About (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide

(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide (PubChem CID 95087458) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
PubChem CID95087458
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@]2(C)CCCN(C(=O)CSc3ccccc3)C2)c1
InChIInChI=1S/C23H28N2O3S/c1-23(22(27)24-15-18-8-6-9-19(14-18)28-2)12-7-13-25(17-23)21(26)16-29-20-10-4-3-5-11-20/h3-6,8-11,14H,7,12-13,15-17H2,1-2H3,(H,24,27)/t23-/m1/s1
InChIKeyYPRUAMATGKJNIX-HSZRJFAPSA-N
XLogP3.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-benzyl-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
CID 93071245
N-[(3-fluorophenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
CID 53011180
(3R)-1-[2-(4-methoxyphenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087420
1-[2-(4-methoxyphenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117073
(3R)-3-N-[(3-methoxyphenyl)methyl]-3-methyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 95087786
N-[(3-methoxyphenyl)methyl]-1-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperidine-3-carboxamide
CID 53117074
1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117070
(3S)-1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087413
(3S)-1-(2-chlorobenzoyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087455
(3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087445
3-N-[(3-methoxyphenyl)methyl]-3-methyl-1-N-(2-methylphenyl)piperidine-1,3-dicarboxamide
CID 53117270
1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117062

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide (CID 95087458) is (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide is COc1cccc(CNC(=O)[C@]2(C)CCCN(C(=O)CSc3ccccc3)C2)c1.
What is the InChIKey of (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide?
The InChIKey is YPRUAMATGKJNIX-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-23(22(27)24-15-18-8-6-9-19(14-18)28-2)12-7-13-25(17-23)21(26)16-29-20-10-4-3-5-11-20/h3-6,8-11,14H,7,12-13,15-17H2,1-2H3,(H,24,27)/t23-/m1/s1.
What are the key properties of (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide?
(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide is sourced from PubChem (CID 95087458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).