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

C17H21N3O4S2 — CID 45356079

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

N-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 45356079) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 45356079
• Molecular Formula: C17H21N3O4S2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.10
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)NC2CCS(=O)(=O)C2)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C17H21N3O4S2/c1-10-13-16(19-12-5-3-2-4-7-20(12)17(13)22)25-14(10)15(21)18-11-6-8-26(23,24)9-11/h11H,2-9H2,1H3,(H,18,21)
• InChIKey: LDFXTPXHBGKYBE-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 45356079) is N-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

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

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NC2CCS(=O)(=O)C2)sc2nc3n(c(=O)c12)CCCCC3.

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

The InChIKey is LDFXTPXHBGKYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-10-13-16(19-12-5-3-2-4-7-20(12)17(13)22)25-14(10)15(21)18-11-6-8-26(23,24)9-11/h11H,2-9H2,1H3,(H,18,21).

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

N-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 45356079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).