8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine

C18H22N4OS — CID 177151188

IUPAC8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
SMILESCN(C)SNc1noc2c1CC1(CC1)c1ccc(N3CCC3)cc1-2
InChIInChI=1S/C18H22N4OS/c1-21(2)24-20-17-14-11-18(6-7-18)15-5-4-12(22-8-3-9-22)10-13(15)16(14)23-19-17/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20)
InChIKeyNZPCEBYMAHCQBD-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.68
Rot. Bonds4

About 8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine

8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine (PubChem CID 177151188) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine.

Molecular Properties

Compound Name8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
PubChem CID177151188
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
SMILESCN(C)SNc1noc2c1CC1(CC1)c1ccc(N3CCC3)cc1-2
InChIInChI=1S/C18H22N4OS/c1-21(2)24-20-17-14-11-18(6-7-18)15-5-4-12(22-8-3-9-22)10-13(15)16(14)23-19-17/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20)
InChIKeyNZPCEBYMAHCQBD-UHFFFAOYSA-N
XLogP3.68
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
The IUPAC name of 8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine (CID 177151188) is 8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine.
What is the SMILES notation for 8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
The canonical SMILES for 8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine is CN(C)SNc1noc2c1CC1(CC1)c1ccc(N3CCC3)cc1-2.
What is the InChIKey of 8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
The InChIKey is NZPCEBYMAHCQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-21(2)24-20-17-14-11-18(6-7-18)15-5-4-12(22-8-3-9-22)10-13(15)16(14)23-19-17/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20).
What are the key properties of 8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine has a molecular weight of 342.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine is sourced from PubChem (CID 177151188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).