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

C19H20ClFN4O2S — CID 162672904

IUPACtrans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESNc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2F)c1Cl
InChIInChI=1S/C19H20ClFN4O2S/c20-15-10(7-8-23-18(15)22)9-27-14-6-5-12-17(16(14)21)28-19(25-12)24-11-3-1-2-4-13(11)26/h5-8,11,13,26H,1-4,9H2,(H2,22,23)(H,24,25)/t11-,13-/m1/s1
InChIKeyFMCLDFJJIAZKCA-DGCLKSJQSA-N
MW422.91 g/mol
LogP4.36
Rot. Bonds5

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

trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 162672904) has the molecular formula C19H20ClFN4O2S and a molecular weight of 422.91 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID162672904
Molecular FormulaC19H20ClFN4O2S
Molecular Weight422.91 g/mol
Exact Mass422.10
IUPAC Nametrans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESNc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2F)c1Cl
InChIInChI=1S/C19H20ClFN4O2S/c20-15-10(7-8-23-18(15)22)9-27-14-6-5-12-17(16(14)21)28-19(25-12)24-11-3-1-2-4-13(11)26/h5-8,11,13,26H,1-4,9H2,(H2,22,23)(H,24,25)/t11-,13-/m1/s1
InChIKeyFMCLDFJJIAZKCA-DGCLKSJQSA-N
XLogP4.36
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 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) is trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2F)c1Cl.
What is the InChIKey of trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is FMCLDFJJIAZKCA-DGCLKSJQSA-N. The full InChI is InChI=1S/C19H20ClFN4O2S/c20-15-10(7-8-23-18(15)22)9-27-14-6-5-12-17(16(14)21)28-19(25-12)24-11-3-1-2-4-13(11)26/h5-8,11,13,26H,1-4,9H2,(H2,22,23)(H,24,25)/t11-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 422.91 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-7-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 162672904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).