(1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide

C18H19ClN4O2S — CID 154731047

About (1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide

(1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide (PubChem CID 154731047) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is (1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide.

Molecular Properties

• Compound Name: (1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
• PubChem CID: 154731047
• Molecular Formula: C18H19ClN4O2S
• Molecular Weight: 390.90 g/mol
• Exact Mass: 390.09
• IUPAC Name: (1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
• SMILES: CN1C2CC[C@H]1c1sc(NC(=O)Nc3ccc(Cl)cc3)c(C(N)=O)c1C2
• InChI: InChI=1S/C18H19ClN4O2S/c1-23-11-6-7-13(23)15-12(8-11)14(16(20)24)17(26-15)22-18(25)21-10-4-2-9(19)3-5-10/h2-5,11,13H,6-8H2,1H3,(H2,20,24)(H2,21,22,25)/t11?,13-/m0/s1
• InChIKey: NKOMWOBEBUEFFP-YUZLPWPTSA-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 (1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?

The IUPAC name of (1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide (CID 154731047) is (1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide.

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

The canonical SMILES for (1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide is CN1C2CC[C@H]1c1sc(NC(=O)Nc3ccc(Cl)cc3)c(C(N)=O)c1C2.

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

The InChIKey is NKOMWOBEBUEFFP-YUZLPWPTSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-23-11-6-7-13(23)15-12(8-11)14(16(20)24)17(26-15)22-18(25)21-10-4-2-9(19)3-5-10/h2-5,11,13H,6-8H2,1H3,(H2,20,24)(H2,21,22,25)/t11?,13-/m0/s1.

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

(1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-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 (1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 154731047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).