2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one

C15H18ClN3O2S — CID 119631477

IUPAC2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
SMILESNCC1CCCN1C(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C15H18ClN3O2S/c16-9-3-4-12-11(6-9)18-15(21)13(22-12)7-14(20)19-5-1-2-10(19)8-17/h3-4,6,10,13H,1-2,5,7-8,17H2,(H,18,21)
InChIKeyZQSSOOXRIGOTAD-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.09
Rot. Bonds3

About 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one

2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one (PubChem CID 119631477) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
PubChem CID119631477
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
SMILESNCC1CCCN1C(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C15H18ClN3O2S/c16-9-3-4-12-11(6-9)18-15(21)13(22-12)7-14(20)19-5-1-2-10(19)8-17/h3-4,6,10,13H,1-2,5,7-8,17H2,(H,18,21)
InChIKeyZQSSOOXRIGOTAD-UHFFFAOYSA-N
XLogP2.09
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119631476
(2R)-2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 99697094
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
(2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 97009372
2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 120819327
2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177844
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-N-methylpiperidine-4-carboxamide
CID 55518192
2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 71888077
6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119622186
(3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide
CID 34326072
6-[2-(aminomethyl)piperidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119467122

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one (CID 119631477) is 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one is NCC1CCCN1C(=O)CC1Sc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one?
The InChIKey is ZQSSOOXRIGOTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c16-9-3-4-12-11(6-9)18-15(21)13(22-12)7-14(20)19-5-1-2-10(19)8-17/h3-4,6,10,13H,1-2,5,7-8,17H2,(H,18,21).
What are the key properties of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one?
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one has a molecular weight of 339.85 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 119631477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).