N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride

C16H21Cl2N3O2S — CID 119565386

IUPACN-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
SMILESCl.NCC1(NC(=O)CC2Sc3ccc(Cl)cc3NC2=O)CCCC1
InChIInChI=1S/C16H20ClN3O2S.ClH/c17-10-3-4-12-11(7-10)19-15(22)13(23-12)8-14(21)20-16(9-18)5-1-2-6-16;/h3-4,7,13H,1-2,5-6,8-9,18H2,(H,19,22)(H,20,21);1H
InChIKeyNFHXCNVRKUVGTG-UHFFFAOYSA-N
MW390.34 g/mol
LogP2.95
Rot. Bonds4

About N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride

N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride (PubChem CID 119565386) has the molecular formula C16H21Cl2N3O2S and a molecular weight of 390.34 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
PubChem CID119565386
Molecular FormulaC16H21Cl2N3O2S
Molecular Weight390.34 g/mol
Exact Mass389.07
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
SMILESCl.NCC1(NC(=O)CC2Sc3ccc(Cl)cc3NC2=O)CCCC1
InChIInChI=1S/C16H20ClN3O2S.ClH/c17-10-3-4-12-11(7-10)19-15(22)13(23-12)8-14(21)20-16(9-18)5-1-2-6-16;/h3-4,7,13H,1-2,5-6,8-9,18H2,(H,19,22)(H,20,21);1H
InChIKeyNFHXCNVRKUVGTG-UHFFFAOYSA-N
XLogP2.95
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(cyclobutylmethyl)acetamide
CID 51078953
2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(cyclobutylmethyl)acetamide
CID 33380084
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119495534
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 40953171
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 119495535
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119631476
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119460553
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119555663
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 119631477
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenoxypropyl)acetamide
CID 51286535

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride (CID 119565386) is N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride is Cl.NCC1(NC(=O)CC2Sc3ccc(Cl)cc3NC2=O)CCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride?
The InChIKey is NFHXCNVRKUVGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S.ClH/c17-10-3-4-12-11(7-10)19-15(22)13(23-12)8-14(21)20-16(9-18)5-1-2-6-16;/h3-4,7,13H,1-2,5-6,8-9,18H2,(H,19,22)(H,20,21);1H.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride?
N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride has a molecular weight of 390.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 119565386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).