(2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C22H24N2O2S — CID 9414352

IUPAC(2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S[C@H]1CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N2O2S/c25-21(15-20-22(26)23-18-8-4-5-9-19(18)27-20)24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17,20H,10-15H2,(H,23,26)/t20-/m0/s1
InChIKeyRKZYQEUTWLKKPH-FQEVSTJZSA-N
MW380.51 g/mol
LogP3.97
Rot. Bonds4

About (2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one

(2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 9414352) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is (2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID9414352
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name(2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S[C@H]1CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N2O2S/c25-21(15-20-22(26)23-18-8-4-5-9-19(18)27-20)24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17,20H,10-15H2,(H,23,26)/t20-/m0/s1
InChIKeyRKZYQEUTWLKKPH-FQEVSTJZSA-N
XLogP3.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95579769
(2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95141265
2-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55843835
ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
CID 51162080
(2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 9452103
(2S)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 8642377
2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177844
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
(2R)-2-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 97236864
(2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 9109815
(2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25353914
2-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55656088

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 9414352) is (2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is RKZYQEUTWLKKPH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O2S/c25-21(15-20-22(26)23-18-8-4-5-9-19(18)27-20)24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17,20H,10-15H2,(H,23,26)/t20-/m0/s1.
What are the key properties of (2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
(2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 380.51 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 9414352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).