(1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride

C19H22Cl2N4O2S — CID 122447381

About (1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride

(1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride (PubChem CID 122447381) has the molecular formula C19H22Cl2N4O2S and a molecular weight of 441.38 g/mol. Its IUPAC name is (1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride
• PubChem CID: 122447381
• Molecular Formula: C19H22Cl2N4O2S
• Molecular Weight: 441.38 g/mol
• Exact Mass: 440.08
• IUPAC Name: (1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride
• SMILES: CCN1[C@H]2CC[C@@H]1c1c(sc(NC(=O)Nc3ccc(Cl)cc3)c1C(N)=O)C2.Cl
• InChI: InChI=1S/C19H21ClN4O2S.ClH/c1-2-24-12-7-8-13(24)15-14(9-12)27-18(16(15)17(21)25)23-19(26)22-11-5-3-10(20)4-6-11;/h3-6,12-13H,2,7-9H2,1H3,(H2,21,25)(H2,22,23,26);1H/t12-,13+;/m0./s1
• InChIKey: PJNZJIIIQMYADX-JHEYCYPBSA-N
• XLogP: 4.65
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.38
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride?

The IUPAC name of (1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride (CID 122447381) is (1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride.

What is the SMILES notation for (1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride?

The canonical SMILES for (1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride is CCN1[C@H]2CC[C@@H]1c1c(sc(NC(=O)Nc3ccc(Cl)cc3)c1C(N)=O)C2.Cl.

What is the InChIKey of (1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride?

The InChIKey is PJNZJIIIQMYADX-JHEYCYPBSA-N. The full InChI is InChI=1S/C19H21ClN4O2S.ClH/c1-2-24-12-7-8-13(24)15-14(9-12)27-18(16(15)17(21)25)23-19(26)22-11-5-3-10(20)4-6-11;/h3-6,12-13H,2,7-9H2,1H3,(H2,21,25)(H2,22,23,26);1H/t12-,13+;/m0./s1.

What are the key properties of (1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride?

(1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride has a molecular weight of 441.38 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride is sourced from PubChem (CID 122447381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).