methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C20H23N5O3S2 — CID 650946

IUPACmethyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nc3cccnc3n2C2CCCCC2)nc1C
InChIInChI=1S/C20H23N5O3S2/c1-12-16(18(27)28-2)30-19(22-12)24-15(26)11-29-20-23-14-9-6-10-21-17(14)25(20)13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H,22,24,26)
InChIKeyJMHMDRRXSLLYRF-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.22
Rot. Bonds6

About methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 650946) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID650946
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Namemethyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nc3cccnc3n2C2CCCCC2)nc1C
InChIInChI=1S/C20H23N5O3S2/c1-12-16(18(27)28-2)30-19(22-12)24-15(26)11-29-20-23-14-9-6-10-21-17(14)25(20)13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H,22,24,26)
InChIKeyJMHMDRRXSLLYRF-UHFFFAOYSA-N
XLogP4.22
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-({2-[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 3238672
2-(3-Cyclohexyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-(4,5-dimethyl-thiazol-2-yl)-acetamide
CID 650398
{2-[2-(3-Ethyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiazol-4-yl}-acetic acid ethyl ester
CID 653429
2-(3-Benzyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-(4,5-dimethyl-thiazol-2-yl)-acetamide
CID 655535
ethyl 4-methyl-2-[(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanoyl)amino]-1,3-thiazole-5-carboxylate
CID 3240654
Ethyl 2-methyl-4-(1,3-thiazol-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 156010696
Propan-2-yl 2-methyl-4-(1,3-thiazol-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 156020575
4-Methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiazole-5-carboxylic acid ethyl ester
CID 3214218
5-Acetyl-4-methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 646857
ethyl 2-{[2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 2916341
2-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 3184407
4-Methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiazole-5-carboxylic acid methyl ester
CID 3214217

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 650946) is methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CSc2nc3cccnc3n2C2CCCCC2)nc1C.
What is the InChIKey of methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JMHMDRRXSLLYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-12-16(18(27)28-2)30-19(22-12)24-15(26)11-29-20-23-14-9-6-10-21-17(14)25(20)13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H,22,24,26).
What are the key properties of methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 445.57 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 650946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).