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

C23H22ClN3O3S — CID 177150967

IUPAC1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol
SMILESCOc1cccc(Cl)c1SNc1noc2c1CC1(CC1)c1ccc(N3CC(O)C3)cc1-2
InChIInChI=1S/C23H22ClN3O3S/c1-29-19-4-2-3-18(24)21(19)31-26-22-16-10-23(7-8-23)17-6-5-13(27-11-14(28)12-27)9-15(17)20(16)30-25-22/h2-6,9,14,28H,7-8,10-12H2,1H3,(H,25,26)
InChIKeyRKNOZRZSNLKIJM-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.89
Rot. Bonds5

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

1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol (PubChem CID 177150967) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol
PubChem CID177150967
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol
SMILESCOc1cccc(Cl)c1SNc1noc2c1CC1(CC1)c1ccc(N3CC(O)C3)cc1-2
InChIInChI=1S/C23H22ClN3O3S/c1-29-19-4-2-3-18(24)21(19)31-26-22-16-10-23(7-8-23)17-6-5-13(27-11-14(28)12-27)9-15(17)20(16)30-25-22/h2-6,9,14,28H,7-8,10-12H2,1H3,(H,25,26)
InChIKeyRKNOZRZSNLKIJM-UHFFFAOYSA-N
XLogP4.89
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.89
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
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
N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177150973
8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177151091
[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-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine
CID 169217637
1-(3,4-dichlorophenyl)azetidin-3-ol
CID 155174092
2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite
CID 177150869
N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol
CID 177151098
6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
CID 176965946
(4S)-4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 99742013
1-(4-chloro-3-methoxyphenyl)-N-methylpyrrolidin-3-amine
CID 107622018

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol?
The IUPAC name of 1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol (CID 177150967) is 1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol.
What is the SMILES notation for 1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol?
The canonical SMILES for 1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol is COc1cccc(Cl)c1SNc1noc2c1CC1(CC1)c1ccc(N3CC(O)C3)cc1-2.
What is the InChIKey of 1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol?
The InChIKey is RKNOZRZSNLKIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-29-19-4-2-3-18(24)21(19)31-26-22-16-10-23(7-8-23)17-6-5-13(27-11-14(28)12-27)9-15(17)20(16)30-25-22/h2-6,9,14,28H,7-8,10-12H2,1H3,(H,25,26).
What are the key properties of 1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol?
1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol has a molecular weight of 455.97 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol is sourced from PubChem (CID 177150967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).