trans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol

C17H28N2O2S — CID 98875782

IUPACtrans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol
SMILESCC(C)N(Cc1csc([C@@H]2CCCO2)n1)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C17H28N2O2S/c1-12(2)19(14-6-3-4-7-15(14)20)10-13-11-22-17(18-13)16-8-5-9-21-16/h11-12,14-16,20H,3-10H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyBODNXNGDKXODRO-JYJNAYRXSA-N
MW324.49 g/mol
LogP3.51
Rot. Bonds5

About trans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol

trans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol (PubChem CID 98875782) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol
PubChem CID98875782
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Nametrans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol
SMILESCC(C)N(Cc1csc([C@@H]2CCCO2)n1)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C17H28N2O2S/c1-12(2)19(14-6-3-4-7-15(14)20)10-13-11-22-17(18-13)16-8-5-9-21-16/h11-12,14-16,20H,3-10H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyBODNXNGDKXODRO-JYJNAYRXSA-N
XLogP3.51
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methanamine
CID 64982766
1-[2-(oxolan-2-yl)-1,3-thiazol-4-yl]ethanol
CID 65328718
2-[2-(oxolan-2-yl)-1,3-thiazol-4-yl]ethanamine
CID 65328335
N-methyl-N-[[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methyl]-2-pyridin-4-ylethanamine
CID 75518374
N-[[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 65328319
(1R)-N-[[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methyl]-1-phenylethanamine
CID 86782178
N-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]-N-[(2-propan-2-yloxy-4-pyridinyl)methyl]cyclopropanamine
CID 164640702
1-(1H-indol-6-yl)-N-methyl-N-[[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methyl]methanamine
CID 166251090
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl]ethanamine
CID 97333428
trans-(1R,2R)-2-[propan-2-yl(thiophen-2-ylmethyl)amino]cyclopentan-1-ol
CID 102734532
[2-[[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methoxy]phenyl]methanol
CID 126774616
[2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanol
CID 99697878

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol (CID 98875782) is trans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol is CC(C)N(Cc1csc([C@@H]2CCCO2)n1)[C@H]1CCCC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol?
The InChIKey is BODNXNGDKXODRO-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-12(2)19(14-6-3-4-7-15(14)20)10-13-11-22-17(18-13)16-8-5-9-21-16/h11-12,14-16,20H,3-10H2,1-2H3/t14-,15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol?
trans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol has a molecular weight of 324.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[(2S)-oxolan-2-yl]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]cyclohexan-1-ol is sourced from PubChem (CID 98875782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).