4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide

C20H20N4O2S — CID 22553572

IUPAC4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCn1c(=O)c2cccn2c2cccnc21)NCCc1cccs1
InChIInChI=1S/C20H20N4O2S/c25-18(21-11-9-15-5-4-14-27-15)8-3-13-24-19-16(6-1-10-22-19)23-12-2-7-17(23)20(24)26/h1-2,4-7,10,12,14H,3,8-9,11,13H2,(H,21,25)
InChIKeyKRCFDYKZERDZIM-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.85
Rot. Bonds7

About 4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide

4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide (PubChem CID 22553572) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide
PubChem CID22553572
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCn1c(=O)c2cccn2c2cccnc21)NCCc1cccs1
InChIInChI=1S/C20H20N4O2S/c25-18(21-11-9-15-5-4-14-27-15)8-3-13-24-19-16(6-1-10-22-19)23-12-2-7-17(23)20(24)26/h1-2,4-7,10,12,14H,3,8-9,11,13H2,(H,21,25)
InChIKeyKRCFDYKZERDZIM-UHFFFAOYSA-N
XLogP2.85
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide with MolForge

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Related Compounds

N-(2-morpholin-4-ylethyl)-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 46274016
N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
CID 22553540
4-hydroxy-N-(2-thiophen-2-ylethyl)butanamide
CID 13185709
ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate
CID 22553519
4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 20909159
3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 92687284
8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 45106537
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 46274045
N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 44828480
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770336
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 22522632
3-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-(2-thiophen-2-ylethyl)propanamide
CID 45106605

Frequently Asked Questions

What is the IUPAC name of 4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The IUPAC name of 4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide (CID 22553572) is 4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for 4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for 4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide is O=C(CCCn1c(=O)c2cccn2c2cccnc21)NCCc1cccs1.
What is the InChIKey of 4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The InChIKey is KRCFDYKZERDZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c25-18(21-11-9-15-5-4-14-27-15)8-3-13-24-19-16(6-1-10-22-19)23-12-2-7-17(23)20(24)26/h1-2,4-7,10,12,14H,3,8-9,11,13H2,(H,21,25).
What are the key properties of 4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide?
4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide has a molecular weight of 380.47 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 22553572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).