2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride

C16H18Cl2N4O2S — CID 120850280

IUPAC2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCl.NC1(c2noc(CC3Sc4ccc(Cl)cc4NC3=O)n2)CCCC1
InChIInChI=1S/C16H17ClN4O2S.ClH/c17-9-3-4-11-10(7-9)19-14(22)12(24-11)8-13-20-15(21-23-13)16(18)5-1-2-6-16;/h3-4,7,12H,1-2,5-6,8,18H2,(H,19,22);1H
InChIKeyTZUDUBRWGBPZTR-UHFFFAOYSA-N
MW401.32 g/mol
LogP3.53
Rot. Bonds3

About 2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride

2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 120850280) has the molecular formula C16H18Cl2N4O2S and a molecular weight of 401.32 g/mol. Its IUPAC name is 2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
PubChem CID120850280
Molecular FormulaC16H18Cl2N4O2S
Molecular Weight401.32 g/mol
Exact Mass400.05
IUPAC Name2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCl.NC1(c2noc(CC3Sc4ccc(Cl)cc4NC3=O)n2)CCCC1
InChIInChI=1S/C16H17ClN4O2S.ClH/c17-9-3-4-11-10(7-9)19-14(22)12(24-11)8-13-20-15(21-23-13)16(18)5-1-2-6-16;/h3-4,7,12H,1-2,5-6,8,18H2,(H,19,22);1H
InChIKeyTZUDUBRWGBPZTR-UHFFFAOYSA-N
XLogP3.53
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride with MolForge

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Related Compounds

2-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-4H-1,4-benzothiazin-3-one
CID 120859290
1-[5-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856616
1-[5-[2-(2-bromo-5-chlorophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857482
1-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61352533
1-[5-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863346
N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119565386
1-[5-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862598
N-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-chloro-2-methoxyaniline;hydrochloride
CID 120851801
1-[5-[2-(4-chlorothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852675
1-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride
CID 71757439
1-[5-[(3-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 62229473
1-[5-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 65159466

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride (CID 120850280) is 2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride is Cl.NC1(c2noc(CC3Sc4ccc(Cl)cc4NC3=O)n2)CCCC1.
What is the InChIKey of 2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is TZUDUBRWGBPZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2S.ClH/c17-9-3-4-11-10(7-9)19-14(22)12(24-11)8-13-20-15(21-23-13)16(18)5-1-2-6-16;/h3-4,7,12H,1-2,5-6,8,18H2,(H,19,22);1H.
What are the key properties of 2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride?
2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 401.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 120850280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).