4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one

C17H23N3O2S — CID 120814461

IUPAC4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCC1(C)CN(C(=O)CN2C(=O)CSc3ccccc32)CCC1N
InChIInChI=1S/C17H23N3O2S/c1-17(2)11-19(8-7-14(17)18)15(21)9-20-12-5-3-4-6-13(12)23-10-16(20)22/h3-6,14H,7-11,18H2,1-2H3
InChIKeyZWWHYCZORWVNIB-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.71
Rot. Bonds2

About 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one

4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one (PubChem CID 120814461) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
PubChem CID120814461
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCC1(C)CN(C(=O)CN2C(=O)CSc3ccccc32)CCC1N
InChIInChI=1S/C17H23N3O2S/c1-17(2)11-19(8-7-14(17)18)15(21)9-20-12-5-3-4-6-13(12)23-10-16(20)22/h3-6,14H,7-11,18H2,1-2H3
InChIKeyZWWHYCZORWVNIB-UHFFFAOYSA-N
XLogP1.71
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
4-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 29210196
(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119137272
4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 95334203
4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 95590167
4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride
CID 119395454
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 42786230
4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 119466724
3-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride
CID 120818727
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4692271
4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 17481239
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 120820123

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one (CID 120814461) is 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one is CC1(C)CN(C(=O)CN2C(=O)CSc3ccccc32)CCC1N.
What is the InChIKey of 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one?
The InChIKey is ZWWHYCZORWVNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-17(2)11-19(8-7-14(17)18)15(21)9-20-12-5-3-4-6-13(12)23-10-16(20)22/h3-6,14H,7-11,18H2,1-2H3.
What are the key properties of 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one?
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one has a molecular weight of 333.46 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 120814461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).