trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C20H24N4O3S — CID 162652336

IUPACtrans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(N)c2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIInChI=1S/C20H24N4O3S/c1-26-16-9-13(27-11-12-6-7-22-18(21)8-12)10-17-19(16)24-20(28-17)23-14-4-2-3-5-15(14)25/h6-10,14-15,25H,2-5,11H2,1H3,(H2,21,22)(H,23,24)/t14-,15-/m1/s1
InChIKeyKTNPMQFOVMMEPF-HUUCEWRRSA-N
MW400.50 g/mol
LogP3.58
Rot. Bonds6

About trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 162652336) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID162652336
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Nametrans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(N)c2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIInChI=1S/C20H24N4O3S/c1-26-16-9-13(27-11-12-6-7-22-18(21)8-12)10-17-19(16)24-20(28-17)23-14-4-2-3-5-15(14)25/h6-10,14-15,25H,2-5,11H2,1H3,(H2,21,22)(H,23,24)/t14-,15-/m1/s1
InChIKeyKTNPMQFOVMMEPF-HUUCEWRRSA-N
XLogP3.58
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 154025206
[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol
CID 46209386
trans-(1S,2S)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169350
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169357
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169477
trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 162656137
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-chloro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 162652017
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 162661076
5-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine
CID 71462648
N-[4-(3-morpholin-4-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine
CID 46209045
2-[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol
CID 46209046
1-[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol
CID 59351288

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 162652336) is trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1cc(OCc2ccnc(N)c2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12.
What is the InChIKey of trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is KTNPMQFOVMMEPF-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-26-16-9-13(27-11-12-6-7-22-18(21)8-12)10-17-19(16)24-20(28-17)23-14-4-2-3-5-15(14)25/h6-10,14-15,25H,2-5,11H2,1H3,(H2,21,22)(H,23,24)/t14-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 400.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 162652336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).