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

N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 24525571) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-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-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID	24525571
Molecular Formula	C26H33N5O2S
Molecular Weight	479.65 g/mol
Exact Mass	479.24
IUPAC Name	N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILES	CCN1CCN(c2ccc(NC(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)cc2C)CC1
InChI	InChI=1S/C26H33N5O2S/c1-4-29-12-14-30(15-13-29)20-10-9-19(16-17(20)2)27-24(32)23-18(3)22-25(34-23)28-21-8-6-5-7-11-31(21)26(22)33/h9-10,16H,4-8,11-15H2,1-3H3,(H,27,32)
InChIKey	ZJQGLMKZTLGVFD-UHFFFAOYSA-N
XLogP	4.20
TPSA	70.47 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-ethylpiperazin-1-yl)-3-methylphenyl]-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-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 24525571) is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-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-(4-ethylpiperazin-1-yl)-3-methylphenyl]-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-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is CCN1CCN(c2ccc(NC(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)cc2C)CC1.

What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-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 ZJQGLMKZTLGVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-4-29-12-14-30(15-13-29)20-10-9-19(16-17(20)2)27-24(32)23-18(3)22-25(34-23)28-21-8-6-5-7-11-31(21)26(22)33/h9-10,16H,4-8,11-15H2,1-3H3,(H,27,32).

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

N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-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 479.65 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-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 24525571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).