(2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one

C24H29N3O2S — CID 9109815

IUPAC(2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
SMILESCC(C)c1ccc(CN2CCN(C(=O)C[C@H]3Sc4ccccc4NC3=O)CC2)cc1
InChIInChI=1S/C24H29N3O2S/c1-17(2)19-9-7-18(8-10-19)16-26-11-13-27(14-12-26)23(28)15-22-24(29)25-20-5-3-4-6-21(20)30-22/h3-10,17,22H,11-16H2,1-2H3,(H,25,29)/t22-/m1/s1
InChIKeyAYNLBVHRSMCXAQ-JOCHJYFZSA-N
MW423.58 g/mol
LogP3.96
Rot. Bonds5

About (2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one

(2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 9109815) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is (2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
PubChem CID9109815
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name(2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
SMILESCC(C)c1ccc(CN2CCN(C(=O)C[C@H]3Sc4ccccc4NC3=O)CC2)cc1
InChIInChI=1S/C24H29N3O2S/c1-17(2)19-9-7-18(8-10-19)16-26-11-13-27(14-12-26)23(28)15-22-24(29)25-20-5-3-4-6-21(20)30-22/h3-10,17,22H,11-16H2,1-2H3,(H,25,29)/t22-/m1/s1
InChIKeyAYNLBVHRSMCXAQ-JOCHJYFZSA-N
XLogP3.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9106052
(2R)-2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95579769
2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17479870
2-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55656088
2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 4079849
(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-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9414352
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2960294
(2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9415539
(2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25353914
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55510985
ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
CID 51162080

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one (CID 9109815) is (2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one is CC(C)c1ccc(CN2CCN(C(=O)C[C@H]3Sc4ccccc4NC3=O)CC2)cc1.
What is the InChIKey of (2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is AYNLBVHRSMCXAQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-17(2)19-9-7-18(8-10-19)16-26-11-13-27(14-12-26)23(28)15-22-24(29)25-20-5-3-4-6-21(20)30-22/h3-10,17,22H,11-16H2,1-2H3,(H,25,29)/t22-/m1/s1.
What are the key properties of (2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
(2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 423.58 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 9109815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).