ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate

C22H21N5O3S — CID 87813588

IUPACethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2ccc3nc(Nc4cc(CO)ccn4)sc3n2)c1
InChIInChI=1S/C22H21N5O3S/c1-2-30-21(29)15-4-3-5-16(11-15)24-12-17-6-7-18-20(25-17)31-22(26-18)27-19-10-14(13-28)8-9-23-19/h3-11,24,28H,2,12-13H2,1H3,(H,23,26,27)
InChIKeyXOFCJLPZXSTZBM-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.11
Rot. Bonds8

About ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate

ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate (PubChem CID 87813588) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate
PubChem CID87813588
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Nameethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2ccc3nc(Nc4cc(CO)ccn4)sc3n2)c1
InChIInChI=1S/C22H21N5O3S/c1-2-30-21(29)15-4-3-5-16(11-15)24-12-17-6-7-18-20(25-17)31-22(26-18)27-19-10-14(13-28)8-9-23-19/h3-11,24,28H,2,12-13H2,1H3,(H,23,26,27)
InChIKeyXOFCJLPZXSTZBM-UHFFFAOYSA-N
XLogP4.11
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate with MolForge

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Related Compounds

ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate
CID 87813011
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylate
CID 108773602
ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118702
2-N-[4-(aminomethyl)-2-pyridinyl]-5-N-methyl-5-N-(4-methylphenyl)-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine
CID 87812424
ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19150122
ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
CID 55108831
ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
CID 43321965
ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate
CID 90353046
ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
CID 61319901
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
ethyl 3-[2-(tert-butylamino)ethylamino]benzoate
CID 107444793

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate?
The IUPAC name of ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate (CID 87813588) is ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate is CCOC(=O)c1cccc(NCc2ccc3nc(Nc4cc(CO)ccn4)sc3n2)c1.
What is the InChIKey of ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate?
The InChIKey is XOFCJLPZXSTZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-2-30-21(29)15-4-3-5-16(11-15)24-12-17-6-7-18-20(25-17)31-22(26-18)27-19-10-14(13-28)8-9-23-19/h3-11,24,28H,2,12-13H2,1H3,(H,23,26,27).
What are the key properties of ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate?
ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate has a molecular weight of 435.51 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate is sourced from PubChem (CID 87813588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).