4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide

C19H21Cl2N3O3S — CID 142840862

IUPAC4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide
SMILESNc1c(Cl)cc(C(=O)NCCCCC(C(=O)NCC=O)c2cccs2)cc1Cl
InChIInChI=1S/C19H21Cl2N3O3S/c20-14-10-12(11-15(21)17(14)22)18(26)23-6-2-1-4-13(16-5-3-9-28-16)19(27)24-7-8-25/h3,5,8-11,13H,1-2,4,6-7,22H2,(H,23,26)(H,24,27)
InChIKeyIDLKLCHAQXZUTP-UHFFFAOYSA-N
MW442.37 g/mol
LogP3.64
Rot. Bonds10

About 4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide

4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide (PubChem CID 142840862) has the molecular formula C19H21Cl2N3O3S and a molecular weight of 442.37 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide
PubChem CID142840862
Molecular FormulaC19H21Cl2N3O3S
Molecular Weight442.37 g/mol
Exact Mass441.07
IUPAC Name4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide
SMILESNc1c(Cl)cc(C(=O)NCCCCC(C(=O)NCC=O)c2cccs2)cc1Cl
InChIInChI=1S/C19H21Cl2N3O3S/c20-14-10-12(11-15(21)17(14)22)18(26)23-6-2-1-4-13(16-5-3-9-28-16)19(27)24-7-8-25/h3,5,8-11,13H,1-2,4,6-7,22H2,(H,23,26)(H,24,27)
InChIKeyIDLKLCHAQXZUTP-UHFFFAOYSA-N
XLogP3.64
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid
CID 10051688
4-amino-3,5-dichloro-N-pentylbenzamide
CID 82786165
4-amino-3,5-dichloro-N-octylbenzamide
CID 82832749
4-amino-3,5-dichloro-N-(3-hydroxybutyl)benzamide
CID 82832737
4-amino-3,5-dichloro-N-(5-methoxypentyl)benzamide
CID 103872832
4-amino-3,5-dichloro-N-[4-(dimethylamino)butyl]benzamide
CID 82833147
4-amino-3-chloro-N-(5-methylhexyl)benzamide
CID 115325439
4-amino-3,5-dichloro-N-[3-(2-methylpropoxy)propyl]benzamide
CID 82787820
5-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 82832892
4-amino-3,5-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 104600972
2-thiophen-2-ylhexanehydrazide
CID 174523282
4-amino-3,5-dichloro-N-(2-cyanoethyl)benzamide
CID 82832483

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide (CID 142840862) is 4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide is Nc1c(Cl)cc(C(=O)NCCCCC(C(=O)NCC=O)c2cccs2)cc1Cl.
What is the InChIKey of 4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide?
The InChIKey is IDLKLCHAQXZUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O3S/c20-14-10-12(11-15(21)17(14)22)18(26)23-6-2-1-4-13(16-5-3-9-28-16)19(27)24-7-8-25/h3,5,8-11,13H,1-2,4,6-7,22H2,(H,23,26)(H,24,27).
What are the key properties of 4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide?
4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide has a molecular weight of 442.37 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide is sourced from PubChem (CID 142840862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).