trans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C24H26N6O3S — CID 162666092

IUPACtrans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(Nc3cccnc3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C24H26N6O3S/c1-32-20-11-17(12-21-22(20)30-24(34-21)29-18-6-2-3-7-19(18)31)33-14-16-8-10-26-23(28-16)27-15-5-4-9-25-13-15/h4-5,8-13,18-19,31H,2-3,6-7,14H2,1H3,(H,29,30)(H,26,27,28)/t18-,19-/m0/s1
InChIKeyAHQHOYXMLVDGGM-OALUTQOASA-N
MW478.58 g/mol
LogP4.53
Rot. Bonds8

About trans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 162666092) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID162666092
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Nametrans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(Nc3cccnc3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C24H26N6O3S/c1-32-20-11-17(12-21-22(20)30-24(34-21)29-18-6-2-3-7-19(18)31)33-14-16-8-10-26-23(28-16)27-15-5-4-9-25-13-15/h4-5,8-13,18-19,31H,2-3,6-7,14H2,1H3,(H,29,30)(H,26,27,28)/t18-,19-/m0/s1
InChIKeyAHQHOYXMLVDGGM-OALUTQOASA-N
XLogP4.53
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze trans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-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-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 162666092) is trans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1cc(OCc2ccnc(Nc3cccnc3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12.
What is the InChIKey of trans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is AHQHOYXMLVDGGM-OALUTQOASA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-32-20-11-17(12-21-22(20)30-24(34-21)29-18-6-2-3-7-19(18)31)33-14-16-8-10-26-23(28-16)27-15-5-4-9-25-13-15/h4-5,8-13,18-19,31H,2-3,6-7,14H2,1H3,(H,29,30)(H,26,27,28)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 478.58 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-methoxy-6-[[2-(pyridin-3-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 162666092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).