2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol

C22H24N2O2S — CID 25108164

IUPAC2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol
SMILESCN1CC(O)(c2ccc(-c3nc4ccccc4s3)cc2)OC2CCCCC21
InChIInChI=1S/C22H24N2O2S/c1-24-14-22(25,26-19-8-4-3-7-18(19)24)16-12-10-15(11-13-16)21-23-17-6-2-5-9-20(17)27-21/h2,5-6,9-13,18-19,25H,3-4,7-8,14H2,1H3
InChIKeyMQFQMFCHONDGDU-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.38
Rot. Bonds2

About 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol

2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol (PubChem CID 25108164) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol
PubChem CID25108164
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol
SMILESCN1CC(O)(c2ccc(-c3nc4ccccc4s3)cc2)OC2CCCCC21
InChIInChI=1S/C22H24N2O2S/c1-24-14-22(25,26-19-8-4-3-7-18(19)24)16-12-10-15(11-13-16)21-23-17-6-2-5-9-20(17)27-21/h2,5-6,9-13,18-19,25H,3-4,7-8,14H2,1H3
InChIKeyMQFQMFCHONDGDU-UHFFFAOYSA-N
XLogP4.38
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol with MolForge

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Related Compounds

3-(4-Benzothiazol-2-yl-phenyl)-1-aza-bicyclo[2.2.2]octan-3-ol
CID 44332042
2-[4-(2-Benzothiazolyl)phenyl]-4-methylmorpholin-2-ol
CID 25108245
3-[4-(1,3-Benzothiazol-2-yl)phenyl]-octahydropyrido[2,1-c]morpholin-3-ol
CID 25108247
2-[3-(1,3-Benzothiazol-2-yl)piperidin-1-yl]-1-phenylethanol
CID 42895709
2-[(4-Fluoro-3-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 56947324
5-Fluoro-2-[(1-methylpiperidin-4-yl)oxy-phenylmethyl]-1,3-benzothiazole
CID 56947325
2-[(3-Fluoro-5-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 56947328
2-[(4-Fluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 56949079
2-[(1-Methylpiperidin-4-yl)oxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole
CID 56949201
1-[3-[1,3-Benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 66835928
2-[(2,4-Difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 66835952
2-[[3-(3-Fluoropyrrolidin-1-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
CID 66835961

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol (CID 25108164) is 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol is CN1CC(O)(c2ccc(-c3nc4ccccc4s3)cc2)OC2CCCCC21.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol?
The InChIKey is MQFQMFCHONDGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-24-14-22(25,26-19-8-4-3-7-18(19)24)16-12-10-15(11-13-16)21-23-17-6-2-5-9-20(17)27-21/h2,5-6,9-13,18-19,25H,3-4,7-8,14H2,1H3.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol?
2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol has a molecular weight of 380.51 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol is sourced from PubChem (CID 25108164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).