ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

C21H22N6O3S2 — CID 3239788

IUPACethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C
InChIInChI=1S/C21H22N6O3S2/c1-5-30-19(29)17-12(4)22-20(32-17)23-15(28)10-31-21-24-18-16(25-26-21)13-8-6-7-9-14(13)27(18)11(2)3/h6-9,11H,5,10H2,1-4H3,(H,22,23,28)
InChIKeyDXFNIAIVHWPBFU-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.23
Rot. Bonds7

About ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 3239788) has the molecular formula C21H22N6O3S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID3239788
Molecular FormulaC21H22N6O3S2
Molecular Weight470.58 g/mol
Exact Mass470.12
IUPAC Nameethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C
InChIInChI=1S/C21H22N6O3S2/c1-5-30-19(29)17-12(4)22-20(32-17)23-15(28)10-31-21-24-18-16(25-26-21)13-8-6-7-9-14(13)27(18)11(2)3/h6-9,11H,5,10H2,1-4H3,(H,22,23,28)
InChIKeyDXFNIAIVHWPBFU-UHFFFAOYSA-N
XLogP4.23
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-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
ethyl 6-methyl-2-{[(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)acetyl]amino}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 5734646
2-[2-(3-Cyclohexyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 650946
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]butanamide
CID 2893260
2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 2893833
ethyl [5-({[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl}amino)-1,3,4-thiadiazol-2-yl]acetate
CID 2918375
ethyl [5-({2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]butanoyl}amino)-1,3,4-thiadiazol-2-yl]acetate
CID 2963030
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 (5-{[(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino}-1,3,4-thiadiazol-2-yl)acetate
CID 6408753
2-[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3142674
4-Methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiazole-5-carboxylic acid ethyl ester
CID 3214218
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 3239788) is ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is DXFNIAIVHWPBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2/c1-5-30-19(29)17-12(4)22-20(32-17)23-15(28)10-31-21-24-18-16(25-26-21)13-8-6-7-9-14(13)27(18)11(2)3/h6-9,11H,5,10H2,1-4H3,(H,22,23,28).
What are the key properties of ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 470.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3239788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).