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

C17H24N4O2S — CID 119495020

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

N-(3-aminobutyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 119495020) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-(3-aminobutyl)-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-(3-aminobutyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 119495020
• Molecular Formula: C17H24N4O2S
• Molecular Weight: 348.47 g/mol
• Exact Mass: 348.16
• IUPAC Name: N-(3-aminobutyl)-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)NCCC(C)N)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C17H24N4O2S/c1-10(18)7-8-19-15(22)14-11(2)13-16(24-14)20-12-6-4-3-5-9-21(12)17(13)23/h10H,3-9,18H2,1-2H3,(H,19,22)
• InChIKey: OTPXSTQXLNEZJQ-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 90.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.47
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-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-(3-aminobutyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 119495020) is N-(3-aminobutyl)-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-(3-aminobutyl)-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-(3-aminobutyl)-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)NCCC(C)N)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of N-(3-aminobutyl)-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 OTPXSTQXLNEZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-10(18)7-8-19-15(22)14-11(2)13-16(24-14)20-12-6-4-3-5-9-21(12)17(13)23/h10H,3-9,18H2,1-2H3,(H,19,22).

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

N-(3-aminobutyl)-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 348.47 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminobutyl)-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 119495020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).