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

C30H42F3N5O7S — CID 67329402

IUPACN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCN(CCCN4CCCC4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H41N5O5S.C2HF3O2/c1-21-17-24(37-3)18-22(2)27(21)39(35,36)33(23-7-8-23)19-26-29-25(20-38-26)28(34)32-15-13-31(14-16-32)12-6-11-30-9-4-5-10-30;3-2(4,5)1(6)7/h17-18,20,23H,4-16,19H2,1-3H3;(H,6,7)
InChIKeyDZWFXTURFRSTLU-UHFFFAOYSA-N
MW673.76 g/mol
LogP3.53
Rot. Bonds11

About N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)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-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67329402) has the molecular formula C30H42F3N5O7S and a molecular weight of 673.76 g/mol. Its IUPAC name is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID67329402
Molecular FormulaC30H42F3N5O7S
Molecular Weight673.76 g/mol
Exact Mass673.28
IUPAC NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCN(CCCN4CCCC4)CC3)co2)C2CC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H41N5O5S.C2HF3O2/c1-21-17-24(37-3)18-22(2)27(21)39(35,36)33(23-7-8-23)19-26-29-25(20-38-26)28(34)32-15-13-31(14-16-32)12-6-11-30-9-4-5-10-30;3-2(4,5)1(6)7/h17-18,20,23H,4-16,19H2,1-3H3;(H,6,7)
InChIKeyDZWFXTURFRSTLU-UHFFFAOYSA-N
XLogP3.53
TPSA136.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.76
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)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-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 67329402) is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)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-(3-pyrrolidin-1-ylpropyl)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-(3-pyrrolidin-1-ylpropyl)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(CCCN4CCCC4)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-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is DZWFXTURFRSTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O5S.C2HF3O2/c1-21-17-24(37-3)18-22(2)27(21)39(35,36)33(23-7-8-23)19-26-29-25(20-38-26)28(34)32-15-13-31(14-16-32)12-6-11-30-9-4-5-10-30;3-2(4,5)1(6)7/h17-18,20,23H,4-16,19H2,1-3H3;(H,6,7).
What are the key properties of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)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-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 673.76 g/mol, XLogP of 3.53, 11 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-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67329402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).