4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide

C25H24ClN3O4S — CID 55621985

IUPAC4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide
SMILESCOc1cc(C(=O)NCCCN2c3ccccc3Sc3ccccc32)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C25H24ClN3O4S/c1-32-20-14-16(13-17(26)24(20)33-15-23(27)30)25(31)28-11-6-12-29-18-7-2-4-9-21(18)34-22-10-5-3-8-19(22)29/h2-5,7-10,13-14H,6,11-12,15H2,1H3,(H2,27,30)(H,28,31)
InChIKeyITWQXZATUUODFG-UHFFFAOYSA-N
MW498.00 g/mol
LogP4.64
Rot. Bonds9

About 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide

4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide (PubChem CID 55621985) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide.

Molecular Properties

Compound Name4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide
PubChem CID55621985
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide
SMILESCOc1cc(C(=O)NCCCN2c3ccccc3Sc3ccccc32)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C25H24ClN3O4S/c1-32-20-14-16(13-17(26)24(20)33-15-23(27)30)25(31)28-11-6-12-29-18-7-2-4-9-21(18)34-22-10-5-3-8-19(22)29/h2-5,7-10,13-14H,6,11-12,15H2,1H3,(H2,27,30)(H,28,31)
InChIKeyITWQXZATUUODFG-UHFFFAOYSA-N
XLogP4.64
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37392929
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4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-5-methoxybenzamide
CID 55724832
4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-(ethylamino)ethyl]-5-methoxybenzamide;hydrochloride
CID 119508033
N-(2-amino-2-methylpropyl)-4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzamide;hydrochloride
CID 119629178
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
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CID 55893304
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 16961898
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 17442232
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 24614600
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119536727
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CID 51316375

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide?
The IUPAC name of 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide (CID 55621985) is 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide.
What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide?
The canonical SMILES for 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide is COc1cc(C(=O)NCCCN2c3ccccc3Sc3ccccc32)cc(Cl)c1OCC(N)=O.
What is the InChIKey of 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide?
The InChIKey is ITWQXZATUUODFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-32-20-14-16(13-17(26)24(20)33-15-23(27)30)25(31)28-11-6-12-29-18-7-2-4-9-21(18)34-22-10-5-3-8-19(22)29/h2-5,7-10,13-14H,6,11-12,15H2,1H3,(H2,27,30)(H,28,31).
What are the key properties of 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide?
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide has a molecular weight of 498.00 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-phenothiazin-10-ylpropyl)benzamide is sourced from PubChem (CID 55621985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).