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

C26H34N4O2S — CID 22520726

IUPACN-[3-[benzyl(propan-2-yl)amino]propyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)NCCCN(Cc2ccccc2)C(C)C)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C26H34N4O2S/c1-18(2)29(17-20-11-6-4-7-12-20)15-10-14-27-24(31)23-19(3)22-25(33-23)28-21-13-8-5-9-16-30(21)26(22)32/h4,6-7,11-12,18H,5,8-10,13-17H2,1-3H3,(H,27,31)
InChIKeyRRNXDAIAMJGYFW-UHFFFAOYSA-N
MW466.65 g/mol
LogP4.52
Rot. Bonds8

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

N-[3-[benzyl(propan-2-yl)amino]propyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 22520726) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is N-[3-[benzyl(propan-2-yl)amino]propyl]-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 NameN-[3-[benzyl(propan-2-yl)amino]propyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID22520726
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC NameN-[3-[benzyl(propan-2-yl)amino]propyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)NCCCN(Cc2ccccc2)C(C)C)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C26H34N4O2S/c1-18(2)29(17-20-11-6-4-7-12-20)15-10-14-27-24(31)23-19(3)22-25(33-23)28-21-13-8-5-9-16-30(21)26(22)32/h4,6-7,11-12,18H,5,8-10,13-17H2,1-3H3,(H,27,31)
InChIKeyRRNXDAIAMJGYFW-UHFFFAOYSA-N
XLogP4.52
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[benzyl(propan-2-yl)amino]propyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(propan-2-yl)amino]propyl]-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-[benzyl(propan-2-yl)amino]propyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 22520726) is N-[3-[benzyl(propan-2-yl)amino]propyl]-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-[benzyl(propan-2-yl)amino]propyl]-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-[benzyl(propan-2-yl)amino]propyl]-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)NCCCN(Cc2ccccc2)C(C)C)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of N-[3-[benzyl(propan-2-yl)amino]propyl]-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 RRNXDAIAMJGYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-18(2)29(17-20-11-6-4-7-12-20)15-10-14-27-24(31)23-19(3)22-25(33-23)28-21-13-8-5-9-16-30(21)26(22)32/h4,6-7,11-12,18H,5,8-10,13-17H2,1-3H3,(H,27,31).
What are the key properties of N-[3-[benzyl(propan-2-yl)amino]propyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
N-[3-[benzyl(propan-2-yl)amino]propyl]-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 466.65 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(propan-2-yl)amino]propyl]-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 22520726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).