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

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

N-[4-(azepan-1-yl)phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 55382577) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-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-[4-(azepan-1-yl)phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID	55382577
Molecular Formula	C25H30N4O2S
Molecular Weight	450.61 g/mol
Exact Mass	450.21
IUPAC Name	N-[4-(azepan-1-yl)phenyl]-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)Nc2ccc(N3CCCCCC3)cc2)sc2nc3n(c(=O)c12)CCCCC3
InChI	InChI=1S/C25H30N4O2S/c1-17-21-24(27-20-9-5-4-8-16-29(20)25(21)31)32-22(17)23(30)26-18-10-12-19(13-11-18)28-14-6-2-3-7-15-28/h10-13H,2-9,14-16H2,1H3,(H,26,30)
InChIKey	HQTBTMUGUDPHNK-UHFFFAOYSA-N
XLogP	5.13
TPSA	67.23 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-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-[4-(azepan-1-yl)phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 55382577) is N-[4-(azepan-1-yl)phenyl]-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-[4-(azepan-1-yl)phenyl]-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-[4-(azepan-1-yl)phenyl]-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)Nc2ccc(N3CCCCCC3)cc2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-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 HQTBTMUGUDPHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-17-21-24(27-20-9-5-4-8-16-29(20)25(21)31)32-22(17)23(30)26-18-10-12-19(13-11-18)28-14-6-2-3-7-15-28/h10-13H,2-9,14-16H2,1H3,(H,26,30).

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

N-[4-(azepan-1-yl)phenyl]-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 450.61 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(azepan-1-yl)phenyl]-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 55382577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).