trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C19H22BrN3O2S — CID 141187516

IUPACtrans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCN1C=CC(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2Br)=CC1
InChIInChI=1S/C19H22BrN3O2S/c1-23-10-8-12(9-11-23)25-16-7-6-14-18(17(16)20)26-19(22-14)21-13-4-2-3-5-15(13)24/h6-10,13,15,24H,2-5,11H2,1H3,(H,21,22)/t13-,15-/m1/s1
InChIKeyYXBJKYMECCBAOR-UKRRQHHQSA-N
MW436.38 g/mol
LogP4.50
Rot. Bonds4

About trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 141187516) has the molecular formula C19H22BrN3O2S and a molecular weight of 436.38 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID141187516
Molecular FormulaC19H22BrN3O2S
Molecular Weight436.38 g/mol
Exact Mass435.06
IUPAC Nametrans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCN1C=CC(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2Br)=CC1
InChIInChI=1S/C19H22BrN3O2S/c1-23-10-8-12(9-11-23)25-16-7-6-14-18(17(16)20)26-19(22-14)21-13-4-2-3-5-15(13)24/h6-10,13,15,24H,2-5,11H2,1H3,(H,21,22)/t13-,15-/m1/s1
InChIKeyYXBJKYMECCBAOR-UKRRQHHQSA-N
XLogP4.50
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

trans-(1R,2R)-2-[[6-[(1-cyclopropyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 141187551
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-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 162672904
trans-(1R,2R)-2-[(6-pyridin-3-yloxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol
CID 59333446
4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid
CID 172855612
2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]cyclopentan-1-ol
CID 130991530
trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 141368131
trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89498650
trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89325717
2-[(4-ethyl-1,3-thiazol-2-yl)amino]cyclohexan-1-ol
CID 62961190
cis-(1S,2R)-2-[[6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 71549722
trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol
CID 154025218

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 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) is trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is CN1C=CC(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2Br)=CC1.
What is the InChIKey of trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is YXBJKYMECCBAOR-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H22BrN3O2S/c1-23-10-8-12(9-11-23)25-16-7-6-14-18(17(16)20)26-19(22-14)21-13-4-2-3-5-15(13)24/h6-10,13,15,24H,2-5,11H2,1H3,(H,21,22)/t13-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 436.38 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[7-bromo-6-[(1-methyl-2H-pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 141187516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).