N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide

C24H28N4O4S — CID 20884240

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
SMILESCCOc1ccc(CCNC(=O)C(C)n2nc(C)n3c(cc4sccc43)c2=O)cc1OCC
InChIInChI=1S/C24H28N4O4S/c1-5-31-20-8-7-17(13-21(20)32-6-2)9-11-25-23(29)15(3)28-24(30)19-14-22-18(10-12-33-22)27(19)16(4)26-28/h7-8,10,12-15H,5-6,9,11H2,1-4H3,(H,25,29)
InChIKeyJALYPWCPSKUZSF-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.74
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide (PubChem CID 20884240) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
PubChem CID20884240
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
SMILESCCOc1ccc(CCNC(=O)C(C)n2nc(C)n3c(cc4sccc43)c2=O)cc1OCC
InChIInChI=1S/C24H28N4O4S/c1-5-31-20-8-7-17(13-21(20)32-6-2)9-11-25-23(29)15(3)28-24(30)19-14-22-18(10-12-33-22)27(19)16(4)26-28/h7-8,10,12-15H,5-6,9,11H2,1-4H3,(H,25,29)
InChIKeyJALYPWCPSKUZSF-UHFFFAOYSA-N
XLogP3.74
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-pyrazol-1-ylpropanamide
CID 134060511
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide
CID 20884214
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpentanamide
CID 78778646
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
2-acetamido-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 78778592
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
CID 22423985
(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide
CID 92678667
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
methyl 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate
CID 126469240
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide
CID 108519171
N-[2-(3,4-diethoxyphenyl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26659207

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide (CID 20884240) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide is CCOc1ccc(CCNC(=O)C(C)n2nc(C)n3c(cc4sccc43)c2=O)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The InChIKey is JALYPWCPSKUZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-5-31-20-8-7-17(13-21(20)32-6-2)9-11-25-23(29)15(3)28-24(30)19-14-22-18(10-12-33-22)27(19)16(4)26-28/h7-8,10,12-15H,5-6,9,11H2,1-4H3,(H,25,29).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide has a molecular weight of 468.58 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide is sourced from PubChem (CID 20884240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).