2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide

C21H23ClN2O2S — CID 42594765

IUPAC2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
SMILESCSc1ccccc1C(=O)N1CCC[C@@H](CNC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C21H23ClN2O2S/c1-27-19-11-5-3-9-17(19)21(26)24-12-6-7-15(14-24)13-23-20(25)16-8-2-4-10-18(16)22/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyQQCVTEKDZZIVTC-HNNXBMFYSA-N
MW402.95 g/mol
LogP4.34
Rot. Bonds5

About 2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide

2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide (PubChem CID 42594765) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
PubChem CID42594765
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
SMILESCSc1ccccc1C(=O)N1CCC[C@@H](CNC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C21H23ClN2O2S/c1-27-19-11-5-3-9-17(19)21(26)24-12-6-7-15(14-24)13-23-20(25)16-8-2-4-10-18(16)22/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyQQCVTEKDZZIVTC-HNNXBMFYSA-N
XLogP4.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
CID 42592562
N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide
CID 45224813
(3S)-3-[[(2-chlorobenzoyl)amino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 26323757
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
2-chloro-N-[[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]benzamide
CID 26405742
(2-chlorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63241686
[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 80670099
(3S)-3-[[(2-chlorobenzoyl)amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 42558040
3-[[(2-chlorobenzoyl)amino]methyl]-N-(2,3-dimethylphenyl)piperidine-1-carboxamide
CID 24790774
1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
CID 79215136
(2,3-dichlorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204735
2-chloro-N-[[1-(5-phenylpentanoyl)piperidin-3-yl]methyl]benzamide
CID 45249030

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide (CID 42594765) is 2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide is CSc1ccccc1C(=O)N1CCC[C@@H](CNC(=O)c2ccccc2Cl)C1.
What is the InChIKey of 2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide?
The InChIKey is QQCVTEKDZZIVTC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-27-19-11-5-3-9-17(19)21(26)24-12-6-7-15(14-24)13-23-20(25)16-8-2-4-10-18(16)22/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of 2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide?
2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide has a molecular weight of 402.95 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide is sourced from PubChem (CID 42594765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).