(5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate

C22H26ClF3N4O3S — CID 69491165

About (5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate

(5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 69491165) has the molecular formula C22H26ClF3N4O3S and a molecular weight of 518.99 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 69491165
• Molecular Formula: C22H26ClF3N4O3S
• Molecular Weight: 518.99 g/mol
• Exact Mass: 518.14
• IUPAC Name: (5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate
• SMILES: CN1CCCN(c2ccc(NC(=O)C(C)(C)NC(=O)Oc3ccc(Cl)s3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C22H26ClF3N4O3S/c1-21(2,28-20(32)33-18-8-7-17(23)34-18)19(31)27-14-5-6-16(15(13-14)22(24,25)26)30-10-4-9-29(3)11-12-30/h5-8,13H,4,9-12H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: XURPWGJSXTYNJL-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.99
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of (5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate (CID 69491165) is (5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate is CN1CCCN(c2ccc(NC(=O)C(C)(C)NC(=O)Oc3ccc(Cl)s3)cc2C(F)(F)F)CC1.

What is the InChIKey of (5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate?

The InChIKey is XURPWGJSXTYNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O3S/c1-21(2,28-20(32)33-18-8-7-17(23)34-18)19(31)27-14-5-6-16(15(13-14)22(24,25)26)30-10-4-9-29(3)11-12-30/h5-8,13H,4,9-12H2,1-3H3,(H,27,31)(H,28,32).

What are the key properties of (5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate?

(5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 518.99 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 69491165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).