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

C22H23N3O2S — CID 33036210

IUPACN-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCc1ccc(CN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)C2CC2)cc1
InChIInChI=1S/C22H23N3O2S/c1-13-5-7-15(8-6-13)12-25(16-9-10-16)22(27)19-14(2)18-20(28-19)23-17-4-3-11-24(17)21(18)26/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeyJJMJZCLEBYVIGS-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.83
Rot. Bonds4

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

N-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 33036210) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
PubChem CID33036210
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCc1ccc(CN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)C2CC2)cc1
InChIInChI=1S/C22H23N3O2S/c1-13-5-7-15(8-6-13)12-25(16-9-10-16)22(27)19-14(2)18-20(28-19)23-17-4-3-11-24(17)21(18)26/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeyJJMJZCLEBYVIGS-UHFFFAOYSA-N
XLogP3.83
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of N-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 33036210) is N-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-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-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for N-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1ccc(CN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is JJMJZCLEBYVIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-13-5-7-15(8-6-13)12-25(16-9-10-16)22(27)19-14(2)18-20(28-19)23-17-4-3-11-24(17)21(18)26/h5-8,16H,3-4,9-12H2,1-2H3.
What are the key properties of N-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
N-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 33036210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).