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

C19H21ClN4O2S — CID 135169477

IUPACtrans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESNc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIInChI=1S/C19H21ClN4O2S/c20-17-11(7-8-22-18(17)21)10-26-12-5-6-14-16(9-12)27-19(24-14)23-13-3-1-2-4-15(13)25/h5-9,13,15,25H,1-4,10H2,(H2,21,22)(H,23,24)/t13-,15-/m1/s1
InChIKeyNGKALCMOLVCFHL-UKRRQHHQSA-N
MW404.92 g/mol
LogP4.22
Rot. Bonds5

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

trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 135169477) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID135169477
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Nametrans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESNc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIInChI=1S/C19H21ClN4O2S/c20-17-11(7-8-22-18(17)21)10-26-12-5-6-14-16(9-12)27-19(24-14)23-13-3-1-2-4-15(13)25/h5-9,13,15,25H,1-4,10H2,(H2,21,22)(H,23,24)/t13-,15-/m1/s1
InChIKeyNGKALCMOLVCFHL-UKRRQHHQSA-N
XLogP4.22
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.22
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]-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]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 135169477) is trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-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]-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]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is Nc1nccc(COc2ccc3nc(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]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is NGKALCMOLVCFHL-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c20-17-11(7-8-22-18(17)21)10-26-12-5-6-14-16(9-12)27-19(24-14)23-13-3-1-2-4-15(13)25/h5-9,13,15,25H,1-4,10H2,(H2,21,22)(H,23,24)/t13-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 404.92 g/mol, XLogP of 4.22, 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]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135169477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).