1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol

C24H29F2N3OS — CID 135284887

IUPAC1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol
SMILESOC(CN1CCN(C2CCCCC2)CS1)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C24H29F2N3OS/c25-17-6-8-23-21(12-17)22-13-18(26)7-9-24(22)29(23)15-20(30)14-28-11-10-27(16-31-28)19-4-2-1-3-5-19/h6-9,12-13,19-20,30H,1-5,10-11,14-16H2
InChIKeyJPEJAFLQXSULLD-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.99
Rot. Bonds5

About 1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol

1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol (PubChem CID 135284887) has the molecular formula C24H29F2N3OS and a molecular weight of 445.58 g/mol. Its IUPAC name is 1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol.

Molecular Properties

Compound Name1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol
PubChem CID135284887
Molecular FormulaC24H29F2N3OS
Molecular Weight445.58 g/mol
Exact Mass445.20
IUPAC Name1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol
SMILESOC(CN1CCN(C2CCCCC2)CS1)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C24H29F2N3OS/c25-17-6-8-23-21(12-17)22-13-18(26)7-9-24(22)29(23)15-20(30)14-28-11-10-27(16-31-28)19-4-2-1-3-5-19/h6-9,12-13,19-20,30H,1-5,10-11,14-16H2
InChIKeyJPEJAFLQXSULLD-UHFFFAOYSA-N
XLogP4.99
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-cyclopentyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)-2-methylpropan-2-ol
CID 135284911
1-cyclohexyl-3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,3-diazinan-2-one
CID 118415390
(3S)-1-[(2R)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-3-methylpyrrolidin-2-one
CID 118415383
1-(3,6-difluorocarbazol-9-yl)-3-(1,2,6-thiadiazinan-2-yl)propan-2-ol
CID 135284908
1-(3,5-difluorocarbazol-9-yl)-3-(thiazinan-2-yl)propan-2-ol
CID 135284918
1-(3,6-difluorocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol
CID 142425581
1-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]pyrrolidin-2-one
CID 118415662
3-[3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
CID 166508322
(5R)-1-[(2S)-3-(3,6-difluorocarbazol-9-yl)-2-hydroxypropyl]-5-methylpyrrolidin-2-one
CID 118415369
1-(2,6-difluorocarbazol-9-yl)-3-(1,1-dioxothiazinan-2-yl)propan-2-ol
CID 72544447
1-(5-fluoro-2,3-dimethylindol-1-yl)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 17028209
1-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 171343794

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol?
The IUPAC name of 1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol (CID 135284887) is 1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol.
What is the SMILES notation for 1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol?
The canonical SMILES for 1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol is OC(CN1CCN(C2CCCCC2)CS1)Cn1c2ccc(F)cc2c2cc(F)ccc21.
What is the InChIKey of 1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol?
The InChIKey is JPEJAFLQXSULLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3OS/c25-17-6-8-23-21(12-17)22-13-18(26)7-9-24(22)29(23)15-20(30)14-28-11-10-27(16-31-28)19-4-2-1-3-5-19/h6-9,12-13,19-20,30H,1-5,10-11,14-16H2.
What are the key properties of 1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol?
1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol has a molecular weight of 445.58 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-1,2,5-thiadiazinan-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol is sourced from PubChem (CID 135284887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).