11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide

C21H24N2O2S — CID 146781436

IUPAC11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
SMILESCc1ccc(CC(=O)Cc2sc3c(c2C(N)=O)C2CCC(C3)N2C)cc1
InChIInChI=1S/C21H24N2O2S/c1-12-3-5-13(6-4-12)9-15(24)11-18-20(21(22)25)19-16-8-7-14(23(16)2)10-17(19)26-18/h3-6,14,16H,7-11H2,1-2H3,(H2,22,25)
InChIKeyRTTAYQMVZQFQNF-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.20
Rot. Bonds5

About 11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide

11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide (PubChem CID 146781436) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide.

Molecular Properties

Compound Name11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
PubChem CID146781436
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
SMILESCc1ccc(CC(=O)Cc2sc3c(c2C(N)=O)C2CCC(C3)N2C)cc1
InChIInChI=1S/C21H24N2O2S/c1-12-3-5-13(6-4-12)9-15(24)11-18-20(21(22)25)19-16-8-7-14(23(16)2)10-17(19)26-18/h3-6,14,16H,7-11H2,1-2H3,(H2,22,25)
InChIKeyRTTAYQMVZQFQNF-UHFFFAOYSA-N
XLogP3.20
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?
The IUPAC name of 11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide (CID 146781436) is 11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide.
What is the SMILES notation for 11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?
The canonical SMILES for 11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide is Cc1ccc(CC(=O)Cc2sc3c(c2C(N)=O)C2CCC(C3)N2C)cc1.
What is the InChIKey of 11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?
The InChIKey is RTTAYQMVZQFQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-12-3-5-13(6-4-12)9-15(24)11-18-20(21(22)25)19-16-8-7-14(23(16)2)10-17(19)26-18/h3-6,14,16H,7-11H2,1-2H3,(H2,22,25).
What are the key properties of 11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?
11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide is sourced from PubChem (CID 146781436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).