ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H26N8O4S2 — CID 59311408

IUPACethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2Cc3nn(Cc4ncc(C)c(OC)c4C)c4nc(N)nc(c34)S2)nc1C
InChIInChI=1S/C24H26N8O4S2/c1-6-36-22(34)18-12(4)27-24(38-18)29-20(33)15-7-13-16-19(28-23(25)30-21(16)37-15)32(31-13)9-14-11(3)17(35-5)10(2)8-26-14/h8,15H,6-7,9H2,1-5H3,(H2,25,28,30)(H,27,29,33)
InChIKeyNRHLUHUTOCPHRI-UHFFFAOYSA-N
MW554.66 g/mol
LogP3.07
Rot. Bonds7

About ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 59311408) has the molecular formula C24H26N8O4S2 and a molecular weight of 554.66 g/mol. Its IUPAC name is ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID59311408
Molecular FormulaC24H26N8O4S2
Molecular Weight554.66 g/mol
Exact Mass554.15
IUPAC Nameethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2Cc3nn(Cc4ncc(C)c(OC)c4C)c4nc(N)nc(c34)S2)nc1C
InChIInChI=1S/C24H26N8O4S2/c1-6-36-22(34)18-12(4)27-24(38-18)29-20(33)15-7-13-16-19(28-23(25)30-21(16)37-15)32(31-13)9-14-11(3)17(35-5)10(2)8-26-14/h8,15H,6-7,9H2,1-5H3,(H2,25,28,30)(H,27,29,33)
InChIKeyNRHLUHUTOCPHRI-UHFFFAOYSA-N
XLogP3.07
TPSA160.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 59311408) is ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C2Cc3nn(Cc4ncc(C)c(OC)c4C)c4nc(N)nc(c34)S2)nc1C.
What is the InChIKey of ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is NRHLUHUTOCPHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O4S2/c1-6-36-22(34)18-12(4)27-24(38-18)29-20(33)15-7-13-16-19(28-23(25)30-21(16)37-15)32(31-13)9-14-11(3)17(35-5)10(2)8-26-14/h8,15H,6-7,9H2,1-5H3,(H2,25,28,30)(H,27,29,33).
What are the key properties of ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 554.66 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59311408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).