N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C23H27N5O2S — CID 55973275

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 55973275) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 55973275
• Molecular Formula: C23H27N5O2S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.19
• IUPAC Name: N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)NCc2ccc(N3CCCCCC3)nc2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C23H27N5O2S/c1-15-19-22(26-18-7-6-12-28(18)23(19)30)31-20(15)21(29)25-14-16-8-9-17(24-13-16)27-10-4-2-3-5-11-27/h8-9,13H,2-7,10-12,14H2,1H3,(H,25,29)
• InChIKey: PPLAMBANCMGKBB-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 55973275) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NCc2ccc(N3CCCCCC3)nc2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is PPLAMBANCMGKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-15-19-22(26-18-7-6-12-28(18)23(19)30)31-20(15)21(29)25-14-16-8-9-17(24-13-16)27-10-4-2-3-5-11-27/h8-9,13H,2-7,10-12,14H2,1H3,(H,25,29).

What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 55973275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).