4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C23H31N3O2S — CID 112763472

IUPAC4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)NC2CC3CCC2(C)C3(C)C)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C23H31N3O2S/c1-13-17-20(25-16-8-6-5-7-11-26(16)21(17)28)29-18(13)19(27)24-15-12-14-9-10-23(15,4)22(14,2)3/h14-15H,5-12H2,1-4H3,(H,24,27)
InChIKeySYLDRSDOAWTHTN-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.44
Rot. Bonds2

About 4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 112763472) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID112763472
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)NC2CC3CCC2(C)C3(C)C)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C23H31N3O2S/c1-13-17-20(25-16-8-6-5-7-11-26(16)21(17)28)29-18(13)19(27)24-15-12-14-9-10-23(15,4)22(14,2)3/h14-15H,5-12H2,1-4H3,(H,24,27)
InChIKeySYLDRSDOAWTHTN-UHFFFAOYSA-N
XLogP4.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of 4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 112763472) is 4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for 4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for 4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NC2CC3CCC2(C)C3(C)C)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of 4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is SYLDRSDOAWTHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-13-17-20(25-16-8-6-5-7-11-26(16)21(17)28)29-18(13)19(27)24-15-12-14-9-10-23(15,4)22(14,2)3/h14-15H,5-12H2,1-4H3,(H,24,27).
What are the key properties of 4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 112763472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).