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

C19H20ClFN4O2S — CID 162661076

IUPACtrans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESNc1nccc(COc2cc(F)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIInChI=1S/C19H20ClFN4O2S/c20-16-10(5-6-23-18(16)22)9-27-11-7-12(21)17-15(8-11)28-19(25-17)24-13-3-1-2-4-14(13)26/h5-8,13-14,26H,1-4,9H2,(H2,22,23)(H,24,25)/t13-,14-/m1/s1
InChIKeyKTRYEZRTYBBSHL-ZIAGYGMSSA-N
MW422.91 g/mol
LogP4.36
Rot. Bonds5

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

trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 162661076) 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]-4-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]-4-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID162661076
Molecular FormulaC19H20ClFN4O2S
Molecular Weight422.91 g/mol
Exact Mass422.10
IUPAC Nametrans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESNc1nccc(COc2cc(F)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIInChI=1S/C19H20ClFN4O2S/c20-16-10(5-6-23-18(16)22)9-27-11-7-12(21)17-15(8-11)28-19(25-17)24-13-3-1-2-4-14(13)26/h5-8,13-14,26H,1-4,9H2,(H2,22,23)(H,24,25)/t13-,14-/m1/s1
InChIKeyKTRYEZRTYBBSHL-ZIAGYGMSSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-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]-4-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 162661076) is trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-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]-4-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]-4-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is Nc1nccc(COc2cc(F)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl.
What is the InChIKey of trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is KTRYEZRTYBBSHL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H20ClFN4O2S/c20-16-10(5-6-23-18(16)22)9-27-11-7-12(21)17-15(8-11)28-19(25-17)24-13-3-1-2-4-14(13)26/h5-8,13-14,26H,1-4,9H2,(H2,22,23)(H,24,25)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-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]-4-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 162661076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).