12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C22H24N4O2S — CID 92599832

IUPAC12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESC=CCNC(=O)c1sc2nc3n(c(=O)c2c1C)CCN(Cc1ccccc1)CC3
InChIInChI=1S/C22H24N4O2S/c1-3-10-23-20(27)19-15(2)18-21(29-19)24-17-9-11-25(12-13-26(17)22(18)28)14-16-7-5-4-6-8-16/h3-8H,1,9-14H2,2H3,(H,23,27)
InChIKeyACFVKHCTLAQIRH-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.74
Rot. Bonds5

About 12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 92599832) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound Name12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID92599832
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESC=CCNC(=O)c1sc2nc3n(c(=O)c2c1C)CCN(Cc1ccccc1)CC3
InChIInChI=1S/C22H24N4O2S/c1-3-10-23-20(27)19-15(2)18-21(29-19)24-17-9-11-25(12-13-26(17)22(18)28)14-16-7-5-4-6-8-16/h3-8H,1,9-14H2,2H3,(H,23,27)
InChIKeyACFVKHCTLAQIRH-UHFFFAOYSA-N
XLogP2.74
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of 12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 92599832) is 12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for 12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for 12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is C=CCNC(=O)c1sc2nc3n(c(=O)c2c1C)CCN(Cc1ccccc1)CC3.
What is the InChIKey of 12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is ACFVKHCTLAQIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-3-10-23-20(27)19-15(2)18-21(29-19)24-17-9-11-25(12-13-26(17)22(18)28)14-16-7-5-4-6-8-16/h3-8H,1,9-14H2,2H3,(H,23,27).
What are the key properties of 12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 92599832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).