ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate

C25H31N5O3S — CID 53080070

IUPACethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CCc3c(sc4nc(-c5ccc(C)cc5)nn34)C2)CCCCC1
InChIInChI=1S/C25H31N5O3S/c1-3-33-21(31)15-25(12-5-4-6-13-25)27-23(32)29-14-11-19-20(16-29)34-24-26-22(28-30(19)24)18-9-7-17(2)8-10-18/h7-10H,3-6,11-16H2,1-2H3,(H,27,32)
InChIKeyYJGJDRHNBCMEIQ-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.49
Rot. Bonds5

About ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate

ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate (PubChem CID 53080070) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate
PubChem CID53080070
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Nameethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CCc3c(sc4nc(-c5ccc(C)cc5)nn34)C2)CCCCC1
InChIInChI=1S/C25H31N5O3S/c1-3-33-21(31)15-25(12-5-4-6-13-25)27-23(32)29-14-11-19-20(16-29)34-24-26-22(28-30(19)24)18-9-7-17(2)8-10-18/h7-10H,3-6,11-16H2,1-2H3,(H,27,32)
InChIKeyYJGJDRHNBCMEIQ-UHFFFAOYSA-N
XLogP4.49
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate with MolForge

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Related Compounds

4-(4-Fluorophenyl)-N-(3-methoxypropyl)-7-thia-2,3,5,10-tetraazatricyclo[6.4.0.0(2),]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080002
ethyl 3-({[2-(4-fluorophenyl)-7,8-dihydro[1,2,4]triazolo[5',1':2,3][1,3]thiazolo[5,4-c]pyridin-6(5H)-yl]carbonyl}amino)-3-phenylpropanoate
CID 53080004
2-(4-fluorophenyl)-N-(2-phenylethyl)-7,8-dihydro[1,2,4]triazolo[5',1':2,3][1,3]thiazolo[5,4-c]pyridine-6(5H)-carboxamide
CID 53080010
Ethyl 2-[1-({[2-(4-fluorophenyl)-7,8-dihydro[1,2,4]triazolo[5',1':2,3][1,3]thiazolo[5,4-C]pyridin-6(5H)-YL]carbonyl}amino)cyclohexyl]acetate
CID 53080014
4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080017
2-(4-Fluorophenyl)-N-(2-methyl-2-propanyl)-7,8-dihydro[1,2,4]triazolo[5',1':2,3][1,3]thiazolo[5,4-C]pyridine-6(5H)-carboxamide
CID 53080018
ethyl (3S)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate
CID 97044304
ethyl (3R)-3-[[4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]-3-phenylpropanoate
CID 97044305
N-(sec-butyl)-2-(4-methylphenyl)-7,8-dihydro[1,2,4]triazolo[5',1':2,3][1,3]thiazolo[5,4-c]pyridine-6(5H)-carboxamide
CID 53080071
Ethyl 2-[1-({[2-(4-methoxyphenyl)-7,8-dihydro[1,2,4]triazolo[5',1':2,3][1,3]thiazolo[5,4-C]pyridin-6(5H)-YL]carbonyl}amino)cyclohexyl]acetate
CID 53079912
2-(4-methylphenyl)-N-phenyl-7,8-dihydro[1,2,4]triazolo[5',1':2,3][1,3]thiazolo[5,4-c]pyridine-6(5H)-carboxamide
CID 53080025
N-(4-ethylphenyl)-2-(4-methylphenyl)-7,8-dihydro[1,2,4]triazolo[5',1':2,3][1,3]thiazolo[5,4-c]pyridine-6(5H)-carboxamide
CID 53080026

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate (CID 53080070) is ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate is CCOC(=O)CC1(NC(=O)N2CCc3c(sc4nc(-c5ccc(C)cc5)nn34)C2)CCCCC1.
What is the InChIKey of ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate?
The InChIKey is YJGJDRHNBCMEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-3-33-21(31)15-25(12-5-4-6-13-25)27-23(32)29-14-11-19-20(16-29)34-24-26-22(28-30(19)24)18-9-7-17(2)8-10-18/h7-10H,3-6,11-16H2,1-2H3,(H,27,32).
What are the key properties of ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate?
ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 481.62 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 53080070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).