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

C18H19ClN4O2S — CID 122485129

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

4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide (PubChem CID 122485129) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
• PubChem CID: 122485129
• Molecular Formula: C18H19ClN4O2S
• Molecular Weight: 390.90 g/mol
• Exact Mass: 390.09
• IUPAC Name: 4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
• SMILES: CN1C2CCC1c1c(sc(NC(=O)Nc3ccc(Cl)cc3)c1C(N)=O)C2
• InChI: InChI=1S/C18H19ClN4O2S/c1-23-11-6-7-12(23)14-13(8-11)26-17(15(14)16(20)24)22-18(25)21-10-4-2-9(19)3-5-10/h2-5,11-12H,6-8H2,1H3,(H2,20,24)(H2,21,22,25)
• InChIKey: DAHGONXBHYVOPI-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.90
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?

The IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide (CID 122485129) is 4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide.

What is the SMILES notation for 4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?

The canonical SMILES for 4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide is CN1C2CCC1c1c(sc(NC(=O)Nc3ccc(Cl)cc3)c1C(N)=O)C2.

What is the InChIKey of 4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?

The InChIKey is DAHGONXBHYVOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-23-11-6-7-12(23)14-13(8-11)26-17(15(14)16(20)24)22-18(25)21-10-4-2-9(19)3-5-10/h2-5,11-12H,6-8H2,1H3,(H2,20,24)(H2,21,22,25).

What are the key properties of 4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?

4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide has a molecular weight of 390.90 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide is sourced from PubChem (CID 122485129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).