(2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C17H22N2O2S — CID 95141265

IUPAC(2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESC[C@@H]1CCCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C17H22N2O2S/c1-12-5-4-9-19(10-8-12)16(20)11-15-17(21)18-13-6-2-3-7-14(13)22-15/h2-3,6-7,12,15H,4-5,8-11H2,1H3,(H,18,21)/t12-,15-/m1/s1
InChIKeyFMPJPBGQYXJZRN-IUODEOHRSA-N
MW318.44 g/mol
LogP3.14
Rot. Bonds2

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

(2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 95141265) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID95141265
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESC[C@@H]1CCCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C17H22N2O2S/c1-12-5-4-9-19(10-8-12)16(20)11-15-17(21)18-13-6-2-3-7-14(13)22-15/h2-3,6-7,12,15H,4-5,8-11H2,1H3,(H,18,21)/t12-,15-/m1/s1
InChIKeyFMPJPBGQYXJZRN-IUODEOHRSA-N
XLogP3.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 4079849
(2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9414352
ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
CID 51162080
(2R)-2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95579769
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17393034
2-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55843835
2-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55656088
(2S)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 8642377
(2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25353914
N-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55723978
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-dihydroindol-2-one
CID 110694583

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 95141265) is (2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is C[C@@H]1CCCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)CC1.
What is the InChIKey of (2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is FMPJPBGQYXJZRN-IUODEOHRSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-12-5-4-9-19(10-8-12)16(20)11-15-17(21)18-13-6-2-3-7-14(13)22-15/h2-3,6-7,12,15H,4-5,8-11H2,1H3,(H,18,21)/t12-,15-/m1/s1.
What are the key properties of (2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
(2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 318.44 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 95141265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).