8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine

C24H24N2O4S — CID 177151091

IUPAC8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
SMILESCOc1ccccc1SNc1noc2c1CC1(CC1)c1ccc(C3COCCO3)cc1-2
InChIInChI=1S/C24H24N2O4S/c1-27-19-4-2-3-5-21(19)31-26-23-17-13-24(8-9-24)18-7-6-15(20-14-28-10-11-29-20)12-16(18)22(17)30-25-23/h2-7,12,20H,8-11,13-14H2,1H3,(H,25,26)
InChIKeyIIJMWUOEOJYFSR-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.14
Rot. Bonds5

About 8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine

8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine (PubChem CID 177151091) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine.

Molecular Properties

Compound Name8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
PubChem CID177151091
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
SMILESCOc1ccccc1SNc1noc2c1CC1(CC1)c1ccc(C3COCCO3)cc1-2
InChIInChI=1S/C24H24N2O4S/c1-27-19-4-2-3-5-21(19)31-26-23-17-13-24(8-9-24)18-7-6-15(20-14-28-10-11-29-20)12-16(18)22(17)30-25-23/h2-7,12,20H,8-11,13-14H2,1H3,(H,25,26)
InChIKeyIIJMWUOEOJYFSR-UHFFFAOYSA-N
XLogP5.14
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol
CID 177150814
[8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol
CID 177151024
N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177150973
N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177150975
[4-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)amino]sulfanyl-3,5-dimethoxyphenyl]-morpholin-4-ylmethanone
CID 177150964
2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite
CID 177150869
8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177151188
N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol
CID 177151098
2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 177151018
2-(3-isocyanophenyl)-1,4-dioxane
CID 58902105
1-(1,4-dioxan-2-yl)-N-[(8-methoxyquinolin-2-yl)methyl]methanamine
CID 80702051
5-[(2-methoxyphenyl)sulfanylamino]-7-(morpholin-3-ylmethoxy)spiro[1H-indole-3,1'-cyclobutane]-2-one
CID 145209399

Frequently Asked Questions

What is the IUPAC name of 8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
The IUPAC name of 8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine (CID 177151091) is 8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine.
What is the SMILES notation for 8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
The canonical SMILES for 8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine is COc1ccccc1SNc1noc2c1CC1(CC1)c1ccc(C3COCCO3)cc1-2.
What is the InChIKey of 8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
The InChIKey is IIJMWUOEOJYFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-27-19-4-2-3-5-21(19)31-26-23-17-13-24(8-9-24)18-7-6-15(20-14-28-10-11-29-20)12-16(18)22(17)30-25-23/h2-7,12,20H,8-11,13-14H2,1H3,(H,25,26).
What are the key properties of 8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine has a molecular weight of 436.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine is sourced from PubChem (CID 177151091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).