[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone

C20H23ClN2OS — CID 119491620

IUPAC[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C20H23ClN2OS/c1-22-18-3-2-12-23(13-18)20(24)16-6-4-15(5-7-16)14-25-19-10-8-17(21)9-11-19/h4-11,18,22H,2-3,12-14H2,1H3
InChIKeySMFLHXJNVICGAW-UHFFFAOYSA-N
MW374.94 g/mol
LogP4.46
Rot. Bonds5

About [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone

[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone (PubChem CID 119491620) has the molecular formula C20H23ClN2OS and a molecular weight of 374.94 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
PubChem CID119491620
Molecular FormulaC20H23ClN2OS
Molecular Weight374.94 g/mol
Exact Mass374.12
IUPAC Name[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C20H23ClN2OS/c1-22-18-3-2-12-23(13-18)20(24)16-6-4-15(5-7-16)14-25-19-10-8-17(21)9-11-19/h4-11,18,22H,2-3,12-14H2,1H3
InChIKeySMFLHXJNVICGAW-UHFFFAOYSA-N
XLogP4.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-(methylamino)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 124575021
[4-(aminomethyl)phenyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 171357957
(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398266
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
CID 119633327
4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488253
[3-(methylamino)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 119491013
(4-fluorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535610
1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 119167690
(4-fluorophenyl)-[(3S)-3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 172646152
[3-(methylamino)piperidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 119490079
4-chloro-N-[1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 68593380
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone (CID 119491620) is [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone is CNC1CCCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone?
The InChIKey is SMFLHXJNVICGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2OS/c1-22-18-3-2-12-23(13-18)20(24)16-6-4-15(5-7-16)14-25-19-10-8-17(21)9-11-19/h4-11,18,22H,2-3,12-14H2,1H3.
What are the key properties of [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone?
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone has a molecular weight of 374.94 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 119491620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).