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

C20H23ClN4O3S — CID 135169357

IUPACtrans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(N)c2Cl)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIInChI=1S/C20H23ClN4O3S/c1-27-15-8-12(28-10-11-6-7-23-19(22)17(11)21)9-16-18(15)25-20(29-16)24-13-4-2-3-5-14(13)26/h6-9,13-14,26H,2-5,10H2,1H3,(H2,22,23)(H,24,25)/t13-,14-/m1/s1
InChIKeyDICVVUCQTSNJLU-ZIAGYGMSSA-N
MW434.95 g/mol
LogP4.23
Rot. Bonds6

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

trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 135169357) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-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]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID135169357
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Nametrans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(N)c2Cl)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIInChI=1S/C20H23ClN4O3S/c1-27-15-8-12(28-10-11-6-7-23-19(22)17(11)21)9-16-18(15)25-20(29-16)24-13-4-2-3-5-14(13)26/h6-9,13-14,26H,2-5,10H2,1H3,(H2,22,23)(H,24,25)/t13-,14-/m1/s1
InChIKeyDICVVUCQTSNJLU-ZIAGYGMSSA-N
XLogP4.23
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-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]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 135169357) is trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-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]-4-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]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1cc(OCc2ccnc(N)c2Cl)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12.
What is the InChIKey of trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is DICVVUCQTSNJLU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-27-15-8-12(28-10-11-6-7-23-19(22)17(11)21)9-16-18(15)25-20(29-16)24-13-4-2-3-5-14(13)26/h6-9,13-14,26H,2-5,10H2,1H3,(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-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 434.95 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135169357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).