(1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane

C24H27N3O3S — CID 165071184

IUPAC(1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane
SMILESCOc1cccc([C@H]2COCCCCC3c4ccc(-c5cn[nH]c5)cc4C(=O)N32)c1.S
InChIInChI=1S/C24H25N3O3.H2S/c1-29-19-6-4-5-17(11-19)23-15-30-10-3-2-7-22-20-9-8-16(18-13-25-26-14-18)12-21(20)24(28)27(22)23;/h4-6,8-9,11-14,22-23H,2-3,7,10,15H2,1H3,(H,25,26);1H2/t22?,23-;/m1./s1
InChIKeySTZSWQKAERKWJL-DBCZNGTMSA-N
MW437.57 g/mol
LogP4.64
Rot. Bonds3

About (1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane

(1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane (PubChem CID 165071184) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane.

Molecular Properties

Compound Name(1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane
PubChem CID165071184
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane
SMILESCOc1cccc([C@H]2COCCCCC3c4ccc(-c5cn[nH]c5)cc4C(=O)N32)c1.S
InChIInChI=1S/C24H25N3O3.H2S/c1-29-19-6-4-5-17(11-19)23-15-30-10-3-2-7-22-20-9-8-16(18-13-25-26-14-18)12-21(20)24(28)27(22)23;/h4-6,8-9,11-14,22-23H,2-3,7,10,15H2,1H3,(H,25,26);1H2/t22?,23-;/m1./s1
InChIKeySTZSWQKAERKWJL-DBCZNGTMSA-N
XLogP4.64
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane with MolForge

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Related Compounds

[3-(3-methoxyphenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178094970
2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one
CID 162696544
4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 60960045
[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 145021807
(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68562613
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 178094996
(3S)-3-(3-methoxyphenyl)morpholine
CID 42183281
[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 167484817
2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione
CID 13275798
2'-[(3-methoxyphenyl)methyl]-6'-(1H-pyrazol-4-yl)spiro[3a,4,5,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6,3'-isoindole]-1',2-dione
CID 162696471
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 52556394
2-(3-methoxyphenyl)-5-methyl-3-(oxolan-3-yl)imidazolidin-4-one
CID 83270932

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane?
The IUPAC name of (1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane (CID 165071184) is (1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane.
What is the SMILES notation for (1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane?
The canonical SMILES for (1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane is COc1cccc([C@H]2COCCCCC3c4ccc(-c5cn[nH]c5)cc4C(=O)N32)c1.S.
What is the InChIKey of (1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane?
The InChIKey is STZSWQKAERKWJL-DBCZNGTMSA-N. The full InChI is InChI=1S/C24H25N3O3.H2S/c1-29-19-6-4-5-17(11-19)23-15-30-10-3-2-7-22-20-9-8-16(18-13-25-26-14-18)12-21(20)24(28)27(22)23;/h4-6,8-9,11-14,22-23H,2-3,7,10,15H2,1H3,(H,25,26);1H2/t22?,23-;/m1./s1.
What are the key properties of (1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane?
(1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane has a molecular weight of 437.57 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane is sourced from PubChem (CID 165071184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).