4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride

C17H21ClN4O2S — CID 120852335

IUPAC4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride
SMILESCl.NC1(c2noc(CCN3C(=O)CSc4ccccc43)n2)CCCC1
InChIInChI=1S/C17H20N4O2S.ClH/c18-17(8-3-4-9-17)16-19-14(23-20-16)7-10-21-12-5-1-2-6-13(12)24-11-15(21)22;/h1-2,5-6H,3-4,7-11,18H2;1H
InChIKeyOLIYPFUAXQBBTH-UHFFFAOYSA-N
MW380.90 g/mol
LogP2.90
Rot. Bonds4

About 4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride

4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 120852335) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride
PubChem CID120852335
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride
SMILESCl.NC1(c2noc(CCN3C(=O)CSc4ccccc43)n2)CCCC1
InChIInChI=1S/C17H20N4O2S.ClH/c18-17(8-3-4-9-17)16-19-14(23-20-16)7-10-21-12-5-1-2-6-13(12)24-11-15(21)22;/h1-2,5-6H,3-4,7-11,18H2;1H
InChIKeyOLIYPFUAXQBBTH-UHFFFAOYSA-N
XLogP2.90
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120858873
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2,5-dione;hydrochloride
CID 120851273
4-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120861813
1-[5-[2-(benzimidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852984
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120853943
2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione;hydrochloride
CID 120850991
1-[5-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860824
1-[5-(2-phenoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61352710
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-bromopyridin-2-one
CID 120852283
1-[5-(2-naphthalen-2-ylethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851524
1-[5-[2-(1,3-benzoxazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853951

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride (CID 120852335) is 4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride is Cl.NC1(c2noc(CCN3C(=O)CSc4ccccc43)n2)CCCC1.
What is the InChIKey of 4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is OLIYPFUAXQBBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S.ClH/c18-17(8-3-4-9-17)16-19-14(23-20-16)7-10-21-12-5-1-2-6-13(12)24-11-15(21)22;/h1-2,5-6H,3-4,7-11,18H2;1H.
What are the key properties of 4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride?
4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 380.90 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 120852335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).