[8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol

C22H22N2O4S — CID 177151024

IUPAC[8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol
SMILESCOc1cc(CO)c2c(c1)-c1onc(NSc3ccccc3OC)c1CC21CC1
InChIInChI=1S/C22H22N2O4S/c1-26-14-9-13(12-25)19-15(10-14)20-16(11-22(19)7-8-22)21(23-28-20)24-29-18-6-4-3-5-17(18)27-2/h3-6,9-10,25H,7-8,11-12H2,1-2H3,(H,23,24)
InChIKeyXYCMKQZBKXVQJT-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.56
Rot. Bonds6

About [8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol

[8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol (PubChem CID 177151024) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol.

Molecular Properties

Compound Name[8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol
PubChem CID177151024
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol
SMILESCOc1cc(CO)c2c(c1)-c1onc(NSc3ccccc3OC)c1CC21CC1
InChIInChI=1S/C22H22N2O4S/c1-26-14-9-13(12-25)19-15(10-14)20-16(11-22(19)7-8-22)21(23-28-20)24-29-18-6-4-3-5-17(18)27-2/h3-6,9-10,25H,7-8,11-12H2,1-2H3,(H,23,24)
InChIKeyXYCMKQZBKXVQJT-UHFFFAOYSA-N
XLogP4.56
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
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-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177151091
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
[5-(3-methoxyphenyl)-3-naphthalen-1-yl-1,2-oxazol-4-yl]methanol
CID 131866931
2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite
CID 177150869
N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine
CID 169217572
7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
CID 153376407
1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79846588
[5-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-1,2-oxazol-4-yl]methanol
CID 131868155
[5-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-1,2-oxazol-4-yl]methanol
CID 131867293
[5-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-1,2-oxazol-4-yl]methanol
CID 131867266

Frequently Asked Questions

What is the IUPAC name of [8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol?
The IUPAC name of [8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol (CID 177151024) is [8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol.
What is the SMILES notation for [8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol?
The canonical SMILES for [8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol is COc1cc(CO)c2c(c1)-c1onc(NSc3ccccc3OC)c1CC21CC1.
What is the InChIKey of [8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol?
The InChIKey is XYCMKQZBKXVQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-26-14-9-13(12-25)19-15(10-14)20-16(11-22(19)7-8-22)21(23-28-20)24-29-18-6-4-3-5-17(18)27-2/h3-6,9-10,25H,7-8,11-12H2,1-2H3,(H,23,24).
What are the key properties of [8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol?
[8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol has a molecular weight of 410.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol is sourced from PubChem (CID 177151024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).