(8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide

C22H25ClN4O2S — CID 122485225

About (8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide

(8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide (PubChem CID 122485225) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is (8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide.

Molecular Properties

• Compound Name: (8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
• PubChem CID: 122485225
• Molecular Formula: C22H25ClN4O2S
• Molecular Weight: 444.99 g/mol
• Exact Mass: 444.14
• IUPAC Name: (8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
• SMILES: NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1C1CC[C@H](C2)N1CC1CCC1
• InChI: InChI=1S/C22H25ClN4O2S/c23-13-4-6-14(7-5-13)25-22(29)26-21-19(20(24)28)18-16-9-8-15(10-17(18)30-21)27(16)11-12-2-1-3-12/h4-7,12,15-16H,1-3,8-11H2,(H2,24,28)(H2,25,26,29)/t15-,16?/m1/s1
• InChIKey: ILJIPZRTRZVLNZ-AAFJCEBUSA-N
• XLogP: 5.01
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.99
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?

The IUPAC name of (8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide (CID 122485225) is (8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide.

What is the SMILES notation for (8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?

The canonical SMILES for (8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide is NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1C1CC[C@H](C2)N1CC1CCC1.

What is the InChIKey of (8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?

The InChIKey is ILJIPZRTRZVLNZ-AAFJCEBUSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c23-13-4-6-14(7-5-13)25-22(29)26-21-19(20(24)28)18-16-9-8-15(10-17(18)30-21)27(16)11-12-2-1-3-12/h4-7,12,15-16H,1-3,8-11H2,(H2,24,28)(H2,25,26,29)/t15-,16?/m1/s1.

What are the key properties of (8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?

(8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide has a molecular weight of 444.99 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide is sourced from PubChem (CID 122485225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).