N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C29H40F3N5O7S — CID 67328553

About N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67328553) has the molecular formula C29H40F3N5O7S and a molecular weight of 659.73 g/mol. Its IUPAC name is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67328553
• Molecular Formula: C29H40F3N5O7S
• Molecular Weight: 659.73 g/mol
• Exact Mass: 659.26
• IUPAC Name: N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCN(CCN4CCCC4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H39N5O5S.C2HF3O2/c1-20-16-23(36-3)17-21(2)26(20)38(34,35)32(22-6-7-22)18-25-28-24(19-37-25)27(33)31-14-12-30(13-15-31)11-10-29-8-4-5-9-29;3-2(4,5)1(6)7/h16-17,19,22H,4-15,18H2,1-3H3;(H,6,7)
• InChIKey: NMLGRYMVGFHUQS-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 136.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.73
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 67328553) is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCN(CCN4CCCC4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is NMLGRYMVGFHUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5S.C2HF3O2/c1-20-16-23(36-3)17-21(2)26(20)38(34,35)32(22-6-7-22)18-25-28-24(19-37-25)27(33)31-14-12-30(13-15-31)11-10-29-8-4-5-9-29;3-2(4,5)1(6)7/h16-17,19,22H,4-15,18H2,1-3H3;(H,6,7).

What are the key properties of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 659.73 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67328553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).