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

C19H20Cl2N4O2S — CID 162652017

IUPACtrans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-chloro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESNc1nccc(COc2cc(Cl)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIInChI=1S/C19H20Cl2N4O2S/c20-12-7-11(27-9-10-5-6-23-18(22)16(10)21)8-15-17(12)25-19(28-15)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
InChIKeyJMGCDJNFHYFXDK-ZIAGYGMSSA-N
MW439.37 g/mol
LogP4.87
Rot. Bonds5

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

trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-chloro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 162652017) has the molecular formula C19H20Cl2N4O2S and a molecular weight of 439.37 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-chloro-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-chloro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID162652017
Molecular FormulaC19H20Cl2N4O2S
Molecular Weight439.37 g/mol
Exact Mass438.07
IUPAC Nametrans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-chloro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESNc1nccc(COc2cc(Cl)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIInChI=1S/C19H20Cl2N4O2S/c20-12-7-11(27-9-10-5-6-23-18(22)16(10)21)8-15-17(12)25-19(28-15)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
InChIKeyJMGCDJNFHYFXDK-ZIAGYGMSSA-N
XLogP4.87
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 54.87
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]-4-chloro-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-chloro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 162652017) is trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-chloro-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-chloro-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-chloro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is Nc1nccc(COc2cc(Cl)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-chloro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is JMGCDJNFHYFXDK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2S/c20-12-7-11(27-9-10-5-6-23-18(22)16(10)21)8-15-17(12)25-19(28-15)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-chloro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-chloro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 439.37 g/mol, XLogP of 4.87, 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-chloro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 162652017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).