trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C21H25N3O2S — CID 141187551

IUPACtrans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(OC3=CCN(C4CC4)C=C3)cc2s1
InChIInChI=1S/C21H25N3O2S/c25-19-4-2-1-3-17(19)22-21-23-18-8-7-16(13-20(18)27-21)26-15-9-11-24(12-10-15)14-5-6-14/h7-11,13-14,17,19,25H,1-6,12H2,(H,22,23)/t17-,19-/m1/s1
InChIKeyMPXSKVRKGMTGPS-IEBWSBKVSA-N
MW383.52 g/mol
LogP4.27
Rot. Bonds5

About trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 141187551) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID141187551
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Nametrans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(OC3=CCN(C4CC4)C=C3)cc2s1
InChIInChI=1S/C21H25N3O2S/c25-19-4-2-1-3-17(19)22-21-23-18-8-7-16(13-20(18)27-21)26-15-9-11-24(12-10-15)14-5-6-14/h7-11,13-14,17,19,25H,1-6,12H2,(H,22,23)/t17-,19-/m1/s1
InChIKeyMPXSKVRKGMTGPS-IEBWSBKVSA-N
XLogP4.27
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

trans-(1R,2R)-2-[(6-pyridin-3-yloxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol
CID 59333446
trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 25120618
trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89325717
trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 141187516
trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 59333432
4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid
CID 172855612
(1R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169566
6-methoxy-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 71628391
6-methoxy-N-(2-methylcycloheptyl)-1,3-benzothiazol-2-amine
CID 79518605
2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 172729704
methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 160546105
trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 141368131

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 141187551) is trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nc2ccc(OC3=CCN(C4CC4)C=C3)cc2s1.
What is the InChIKey of trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is MPXSKVRKGMTGPS-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-19-4-2-1-3-17(19)22-21-23-18-8-7-16(13-20(18)27-21)26-15-9-11-24(12-10-15)14-5-6-14/h7-11,13-14,17,19,25H,1-6,12H2,(H,22,23)/t17-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 383.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 141187551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).