methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate

C22H23N5O3S — CID 71550846

IUPACmethyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(c1)ncn2Cc1ccc2nc(N[C@@H]3CCCC[C@H]3O)sc2c1
InChIInChI=1S/C22H23N5O3S/c1-30-21(29)14-9-17-20(23-10-14)27(12-24-17)11-13-6-7-16-19(8-13)31-22(26-16)25-15-4-2-3-5-18(15)28/h6-10,12,15,18,28H,2-5,11H2,1H3,(H,25,26)/t15-,18-/m1/s1
InChIKeyDUPQVBHXXTZIGK-CRAIPNDOSA-N
MW437.53 g/mol
LogP3.59
Rot. Bonds5

About methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate

methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 71550846) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate
PubChem CID71550846
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Namemethyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(c1)ncn2Cc1ccc2nc(N[C@@H]3CCCC[C@H]3O)sc2c1
InChIInChI=1S/C22H23N5O3S/c1-30-21(29)14-9-17-20(23-10-14)27(12-24-17)11-13-6-7-16-19(8-13)31-22(26-16)25-15-4-2-3-5-18(15)28/h6-10,12,15,18,28H,2-5,11H2,1H3,(H,25,26)/t15-,18-/m1/s1
InChIKeyDUPQVBHXXTZIGK-CRAIPNDOSA-N
XLogP3.59
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate (CID 71550846) is methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate is COC(=O)c1cnc2c(c1)ncn2Cc1ccc2nc(N[C@@H]3CCCC[C@H]3O)sc2c1.
What is the InChIKey of methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is DUPQVBHXXTZIGK-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-30-21(29)14-9-17-20(23-10-14)27(12-24-17)11-13-6-7-16-19(8-13)31-22(26-16)25-15-4-2-3-5-18(15)28/h6-10,12,15,18,28H,2-5,11H2,1H3,(H,25,26)/t15-,18-/m1/s1.
What are the key properties of methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate?
methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 437.53 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 71550846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).