N,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide

C28H35F3N6O4S — CID 58081487

IUPACN,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(CCCO/N=C/c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1
InChIInChI=1S/C28H35F3N6O4S/c1-34(2)42(39,40)36-14-12-35(13-15-36)10-4-16-41-33-20-23-8-11-37-26(21-32-27(37)19-23)24-6-3-5-22(17-24)18-25(38)7-9-28(29,30)31/h3,5-6,8,11,17,19-21H,4,7,9-10,12-16,18H2,1-2H3/b33-20+
InChIKeyFGYKWWURMRARCN-FMFFXOCNSA-N
MW608.69 g/mol
LogP3.62
Rot. Bonds13

About N,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide

N,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide (PubChem CID 58081487) has the molecular formula C28H35F3N6O4S and a molecular weight of 608.69 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide
PubChem CID58081487
Molecular FormulaC28H35F3N6O4S
Molecular Weight608.69 g/mol
Exact Mass608.24
IUPAC NameN,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(CCCO/N=C/c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1
InChIInChI=1S/C28H35F3N6O4S/c1-34(2)42(39,40)36-14-12-35(13-15-36)10-4-16-41-33-20-23-8-11-37-26(21-32-27(37)19-23)24-6-3-5-22(17-24)18-25(38)7-9-28(29,30)31/h3,5-6,8,11,17,19-21H,4,7,9-10,12-16,18H2,1-2H3/b33-20+
InChIKeyFGYKWWURMRARCN-FMFFXOCNSA-N
XLogP3.62
TPSA99.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.69
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide?
The IUPAC name of N,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide (CID 58081487) is N,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(CCCO/N=C/c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1.
What is the InChIKey of N,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide?
The InChIKey is FGYKWWURMRARCN-FMFFXOCNSA-N. The full InChI is InChI=1S/C28H35F3N6O4S/c1-34(2)42(39,40)36-14-12-35(13-15-36)10-4-16-41-33-20-23-8-11-37-26(21-32-27(37)19-23)24-6-3-5-22(17-24)18-25(38)7-9-28(29,30)31/h3,5-6,8,11,17,19-21H,4,7,9-10,12-16,18H2,1-2H3/b33-20+.
What are the key properties of N,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide?
N,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide has a molecular weight of 608.69 g/mol, XLogP of 3.62, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-[(E)-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide is sourced from PubChem (CID 58081487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).