N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide

C25H24N4O5S — CID 46516372

IUPACN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
SMILESCOc1cc(CCNC(=O)c2ccc(SCc3cn4ccccc4n3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H24N4O5S/c1-33-22-13-18(21(29(31)32)14-23(22)34-2)10-11-26-25(30)17-6-8-20(9-7-17)35-16-19-15-28-12-4-3-5-24(28)27-19/h3-9,12-15H,10-11,16H2,1-2H3,(H,26,30)
InChIKeyQVYUXTSUKCZXJL-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.52
Rot. Bonds10

About N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide

N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide (PubChem CID 46516372) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
PubChem CID46516372
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
SMILESCOc1cc(CCNC(=O)c2ccc(SCc3cn4ccccc4n3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H24N4O5S/c1-33-22-13-18(21(29(31)32)14-23(22)34-2)10-11-26-25(30)17-6-8-20(9-7-17)35-16-19-15-28-12-4-3-5-24(28)27-19/h3-9,12-15H,10-11,16H2,1-2H3,(H,26,30)
InChIKeyQVYUXTSUKCZXJL-UHFFFAOYSA-N
XLogP4.52
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-4-methoxy-2-nitrobenzamide
CID 25429884
4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 31842029
4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-(3-propan-2-yloxypropyl)benzamide
CID 35823533
4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-methylbenzamide
CID 51335280
N-[(2-fluorophenyl)methyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 32742009
2-chloro-N-[2-[[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]amino]ethyl]benzamide
CID 35696945
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443
N-[(2-ethoxy-4-pyridinyl)methyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 55707737
4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 55513843
N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitrobenzamide
CID 25429006
N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3,5-dimethoxybenzamide
CID 41463533
N-(2-amino-2-ethylbutyl)-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide;dihydrochloride
CID 119642980

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide (CID 46516372) is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide is COc1cc(CCNC(=O)c2ccc(SCc3cn4ccccc4n3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide?
The InChIKey is QVYUXTSUKCZXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-33-22-13-18(21(29(31)32)14-23(22)34-2)10-11-26-25(30)17-6-8-20(9-7-17)35-16-19-15-28-12-4-3-5-24(28)27-19/h3-9,12-15H,10-11,16H2,1-2H3,(H,26,30).
What are the key properties of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide?
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide has a molecular weight of 492.56 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 46516372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).