2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide

C16H16N4O2S — CID 78792958

IUPAC2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
SMILESCCOc1ccc(NCC(=O)Nc2cccc3c2N=S=N3)cc1
InChIInChI=1S/C16H16N4O2S/c1-2-22-12-8-6-11(7-9-12)17-10-15(21)18-13-4-3-5-14-16(13)20-23-19-14/h3-9,17H,2,10H2,1H3,(H,18,21)
InChIKeyCLBLWQGUVCRSDG-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.86
Rot. Bonds6

About 2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide

2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide (PubChem CID 78792958) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
PubChem CID78792958
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
SMILESCCOc1ccc(NCC(=O)Nc2cccc3c2N=S=N3)cc1
InChIInChI=1S/C16H16N4O2S/c1-2-22-12-8-6-11(7-9-12)17-10-15(21)18-13-4-3-5-14-16(13)20-23-19-14/h3-9,17H,2,10H2,1H3,(H,18,21)
InChIKeyCLBLWQGUVCRSDG-UHFFFAOYSA-N
XLogP3.86
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyanilino)-N-quinolin-8-ylacetamide
CID 109009200
2-(4-acetamidoanilino)-N-(4-ethoxyphenyl)acetamide
CID 54808313
N-[4-[[2-(4-ethoxyanilino)acetyl]amino]phenyl]propanamide
CID 54811266
2-(4-ethoxyanilino)-N-(3-fluorophenyl)acetamide
CID 28569623
N-(2-ethoxyphenyl)-2-[4-(2-methoxyethoxy)anilino]acetamide
CID 54822263
N-(2-chloro-4-methylphenyl)-2-(4-ethoxyanilino)acetamide
CID 78792966
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 78962064
2-(4-ethoxyanilino)-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 54811661
N-(4-ethoxyphenyl)-2-(2-methoxyanilino)acetamide
CID 9080558
2-(4-ethoxyanilino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 109008142
N-(4-ethoxyphenyl)-2-(3-propan-2-yloxyanilino)acetamide
CID 54830003
2-(2,3-dihydroxypropylsulfanyl)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 79682658

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The IUPAC name of 2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide (CID 78792958) is 2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide.
What is the SMILES notation for 2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The canonical SMILES for 2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide is CCOc1ccc(NCC(=O)Nc2cccc3c2N=S=N3)cc1.
What is the InChIKey of 2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
The InChIKey is CLBLWQGUVCRSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-2-22-12-8-6-11(7-9-12)17-10-15(21)18-13-4-3-5-14-16(13)20-23-19-14/h3-9,17H,2,10H2,1H3,(H,18,21).
What are the key properties of 2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide?
2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide has a molecular weight of 328.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyanilino)-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide is sourced from PubChem (CID 78792958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).