trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C20H22ClFN4O3S — CID 135157048

IUPACtrans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(N)c2F)c(Cl)c2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C20H22ClFN4O3S/c1-28-14-8-13(29-9-10-6-7-24-19(23)16(10)22)15(21)18-17(14)26-20(30-18)25-11-4-2-3-5-12(11)27/h6-8,11-12,27H,2-5,9H2,1H3,(H2,23,24)(H,25,26)/t11-,12-/m0/s1
InChIKeyBAIVTNGAFIMRGR-RYUDHWBXSA-N
MW452.94 g/mol
LogP4.37
Rot. Bonds6

About trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 135157048) has the molecular formula C20H22ClFN4O3S and a molecular weight of 452.94 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID135157048
Molecular FormulaC20H22ClFN4O3S
Molecular Weight452.94 g/mol
Exact Mass452.11
IUPAC Nametrans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(N)c2F)c(Cl)c2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C20H22ClFN4O3S/c1-28-14-8-13(29-9-10-6-7-24-19(23)16(10)22)15(21)18-17(14)26-20(30-18)25-11-4-2-3-5-12(11)27/h6-8,11-12,27H,2-5,9H2,1H3,(H2,23,24)(H,25,26)/t11-,12-/m0/s1
InChIKeyBAIVTNGAFIMRGR-RYUDHWBXSA-N
XLogP4.37
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 135157048) is trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1cc(OCc2ccnc(N)c2F)c(Cl)c2sc(N[C@H]3CCCC[C@@H]3O)nc12.
What is the InChIKey of trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is BAIVTNGAFIMRGR-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H22ClFN4O3S/c1-28-14-8-13(29-9-10-6-7-24-19(23)16(10)22)15(21)18-17(14)26-20(30-18)25-11-4-2-3-5-12(11)27/h6-8,11-12,27H,2-5,9H2,1H3,(H2,23,24)(H,25,26)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 452.94 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[6-[(2-amino-3-fluoro-4-pyridinyl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135157048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).