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

C24H25N3O3S — CID 177150814

IUPAC1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1SNc1noc2c1CC1(CC1)c1ccc(N3CCC(O)C3)cc1-2
InChIInChI=1S/C24H25N3O3S/c1-29-20-4-2-3-5-21(20)31-26-23-18-13-24(9-10-24)19-7-6-15(27-11-8-16(28)14-27)12-17(19)22(18)30-25-23/h2-7,12,16,28H,8-11,13-14H2,1H3,(H,25,26)
InChIKeyIHGISODFKUBZFX-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.63
Rot. Bonds5

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

1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol (PubChem CID 177150814) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol
PubChem CID177150814
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1SNc1noc2c1CC1(CC1)c1ccc(N3CCC(O)C3)cc1-2
InChIInChI=1S/C24H25N3O3S/c1-29-20-4-2-3-5-21(20)31-26-23-18-13-24(9-10-24)19-7-6-15(27-11-8-16(28)14-27)12-17(19)22(18)30-25-23/h2-7,12,16,28H,8-11,13-14H2,1H3,(H,25,26)
InChIKeyIHGISODFKUBZFX-UHFFFAOYSA-N
XLogP4.63
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.63
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-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol
CID 177150967
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-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177150975
[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
8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177151188
2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite
CID 177150869
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
CID 169217303
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
(3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
CID 130339637
(3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
CID 118617781
1-[1-(2-methoxyphenyl)cyclopropyl]piperidin-4-ol
CID 167714033

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol (CID 177150814) is 1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol is COc1ccccc1SNc1noc2c1CC1(CC1)c1ccc(N3CCC(O)C3)cc1-2.
What is the InChIKey of 1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol?
The InChIKey is IHGISODFKUBZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-29-20-4-2-3-5-21(20)31-26-23-18-13-24(9-10-24)19-7-6-15(27-11-8-16(28)14-27)12-17(19)22(18)30-25-23/h2-7,12,16,28H,8-11,13-14H2,1H3,(H,25,26).
What are the key properties of 1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol?
1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol has a molecular weight of 435.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol is sourced from PubChem (CID 177150814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).