N-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide

C23H27ClN2O2S — CID 42415691

IUPACN-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
SMILESCSc1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)cc1
InChIInChI=1S/C23H27ClN2O2S/c1-29-20-11-9-18(10-12-20)23(28)26-14-4-5-17(16-26)8-13-22(27)25-15-19-6-2-3-7-21(19)24/h2-3,6-7,9-12,17H,4-5,8,13-16H2,1H3,(H,25,27)/t17-/m1/s1
InChIKeyMYVQAKCSRSTTIS-QGZVFWFLSA-N
MW431.00 g/mol
LogP5.01
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide

N-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide (PubChem CID 42415691) has the molecular formula C23H27ClN2O2S and a molecular weight of 431.00 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
PubChem CID42415691
Molecular FormulaC23H27ClN2O2S
Molecular Weight431.00 g/mol
Exact Mass430.15
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
SMILESCSc1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)cc1
InChIInChI=1S/C23H27ClN2O2S/c1-29-20-11-9-18(10-12-20)23(28)26-14-4-5-17(16-26)8-13-22(27)25-15-19-6-2-3-7-21(19)24/h2-3,6-7,9-12,17H,4-5,8,13-16H2,1H3,(H,25,27)/t17-/m1/s1
InChIKeyMYVQAKCSRSTTIS-QGZVFWFLSA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.00
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 42462767
N-[(2-chlorophenyl)methyl]-3-[(3S)-1-(3-methylsulfanylpropanoyl)piperidin-3-yl]propanamide
CID 25306946
N-[(2-chlorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
CID 45236016
N-[(2-chlorophenyl)methyl]-3-[1-(2-imidazol-1-ylacetyl)piperidin-3-yl]propanamide
CID 72910051
3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 45186260
N-(4-methoxy-2-methylphenyl)-3-[1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
CID 56709077
N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide
CID 45228946
N-[(2-chlorophenyl)methyl]-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide
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N-[(2-chlorophenyl)methyl]-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]propanamide
CID 72856039
N-[(2-chlorophenyl)methyl]-3-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 45248790
4-(azepane-1-carbonyl)-N-[(2-chlorophenyl)methyl]benzamide
CID 109047312
3-[(3S)-1-(6-aminopyridine-2-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide (CID 42415691) is N-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide is CSc1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide?
The InChIKey is MYVQAKCSRSTTIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27ClN2O2S/c1-29-20-11-9-18(10-12-20)23(28)26-14-4-5-17(16-26)8-13-22(27)25-15-19-6-2-3-7-21(19)24/h2-3,6-7,9-12,17H,4-5,8,13-16H2,1H3,(H,25,27)/t17-/m1/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide has a molecular weight of 431.00 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[(3R)-1-(4-methylsulfanylbenzoyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 42415691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).