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

C26H25N3O2S — CID 24676564

IUPACN-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)N(CCc2ccccc2)Cc2ccccc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C26H25N3O2S/c1-18-22-24(27-21-13-8-15-29(21)25(22)30)32-23(18)26(31)28(17-20-11-6-3-7-12-20)16-14-19-9-4-2-5-10-19/h2-7,9-12H,8,13-17H2,1H3
InChIKeyXVFHXIDTJDZXCQ-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.60
Rot. Bonds6

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

N-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 24676564) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
PubChem CID24676564
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC NameN-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)N(CCc2ccccc2)Cc2ccccc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C26H25N3O2S/c1-18-22-24(27-21-13-8-15-29(21)25(22)30)32-23(18)26(31)28(17-20-11-6-3-7-12-20)16-14-19-9-4-2-5-10-19/h2-7,9-12H,8,13-17H2,1H3
InChIKeyXVFHXIDTJDZXCQ-UHFFFAOYSA-N
XLogP4.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of N-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 24676564) is N-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-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-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for N-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)N(CCc2ccccc2)Cc2ccccc2)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of N-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is XVFHXIDTJDZXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-18-22-24(27-21-13-8-15-29(21)25(22)30)32-23(18)26(31)28(17-20-11-6-3-7-12-20)16-14-19-9-4-2-5-10-19/h2-7,9-12H,8,13-17H2,1H3.
What are the key properties of N-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
N-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-2-oxo-N-(2-phenylethyl)-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 24676564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).