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

C22H24N6O4S — CID 135169540

IUPACtrans-(1S,2S)-2-[[4-methoxy-6-[[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(Nc3cnoc3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C22H24N6O4S/c1-30-18-8-15(31-11-13-6-7-23-21(25-13)26-14-10-24-32-12-14)9-19-20(18)28-22(33-19)27-16-4-2-3-5-17(16)29/h6-10,12,16-17,29H,2-5,11H2,1H3,(H,27,28)(H,23,25,26)/t16-,17-/m0/s1
InChIKeyUHWDFDJNNVDHDN-IRXDYDNUSA-N
MW468.54 g/mol
LogP4.12
Rot. Bonds8

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

trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 135169540) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1,2-oxazol-4-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-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID135169540
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Nametrans-(1S,2S)-2-[[4-methoxy-6-[[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(Nc3cnoc3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C22H24N6O4S/c1-30-18-8-15(31-11-13-6-7-23-21(25-13)26-14-10-24-32-12-14)9-19-20(18)28-22(33-19)27-16-4-2-3-5-17(16)29/h6-10,12,16-17,29H,2-5,11H2,1H3,(H,27,28)(H,23,25,26)/t16-,17-/m0/s1
InChIKeyUHWDFDJNNVDHDN-IRXDYDNUSA-N
XLogP4.12
TPSA127.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1,2-oxazol-4-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-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 135169540) is trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1,2-oxazol-4-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-(1,2-oxazol-4-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-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1cc(OCc2ccnc(Nc3cnoc3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12.
What is the InChIKey of trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is UHWDFDJNNVDHDN-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-30-18-8-15(31-11-13-6-7-23-21(25-13)26-14-10-24-32-12-14)9-19-20(18)28-22(33-19)27-16-4-2-3-5-17(16)29/h6-10,12,16-17,29H,2-5,11H2,1H3,(H,27,28)(H,23,25,26)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 468.54 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135169540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).