4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C18H25N3O2S — CID 2441028

About 4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 2441028) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 2441028
• Molecular Formula: C18H25N3O2S
• Molecular Weight: 347.48 g/mol
• Exact Mass: 347.17
• IUPAC Name: 4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: CCC[C@H](C)NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
• InChI: InChI=1S/C18H25N3O2S/c1-4-8-11(2)19-16(22)15-12(3)14-17(24-15)20-13-9-6-5-7-10-21(13)18(14)23/h11H,4-10H2,1-3H3,(H,19,22)/t11-/m0/s1
• InChIKey: OQTUWSUSZXOVTE-NSHDSACASA-N
• XLogP: 3.41
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.48
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of 4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 2441028) is 4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for 4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for 4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is CCC[C@H](C)NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3.

What is the InChIKey of 4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is OQTUWSUSZXOVTE-NSHDSACASA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-4-8-11(2)19-16(22)15-12(3)14-17(24-15)20-13-9-6-5-7-10-21(13)18(14)23/h11H,4-10H2,1-3H3,(H,19,22)/t11-/m0/s1.

What are the key properties of 4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 2441028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).