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

C19H23N5O3S — CID 162669294

IUPACtrans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(N)n2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIInChI=1S/C19H23N5O3S/c1-26-15-8-12(27-10-11-6-7-21-18(20)22-11)9-16-17(15)24-19(28-16)23-13-4-2-3-5-14(13)25/h6-9,13-14,25H,2-5,10H2,1H3,(H,23,24)(H2,20,21,22)/t13-,14-/m1/s1
InChIKeyQPANAVQRQRUDJJ-ZIAGYGMSSA-N
MW401.49 g/mol
LogP2.97
Rot. Bonds6

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

trans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 162669294) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID162669294
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Nametrans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(N)n2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIInChI=1S/C19H23N5O3S/c1-26-15-8-12(27-10-11-6-7-21-18(20)22-11)9-16-17(15)24-19(28-16)23-13-4-2-3-5-14(13)25/h6-9,13-14,25H,2-5,10H2,1H3,(H,23,24)(H2,20,21,22)/t13-,14-/m1/s1
InChIKeyQPANAVQRQRUDJJ-ZIAGYGMSSA-N
XLogP2.97
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 162669294) is trans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1cc(OCc2ccnc(N)n2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12.
What is the InChIKey of trans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is QPANAVQRQRUDJJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-26-15-8-12(27-10-11-6-7-21-18(20)22-11)9-16-17(15)24-19(28-16)23-13-4-2-3-5-14(13)25/h6-9,13-14,25H,2-5,10H2,1H3,(H,23,24)(H2,20,21,22)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 401.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 162669294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).