2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide

C26H30Cl2N2O3S — CID 22954332

IUPAC2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide
SMILESCOCCC1(C(=S)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(C)=O)CCCC1
InChIInChI=1S/C26H30Cl2N2O3S/c1-17(31)22(30-25(34)26(14-15-33-2)12-3-4-13-26)16-18-8-10-19(11-9-18)29-24(32)23-20(27)6-5-7-21(23)28/h5-11,22H,3-4,12-16H2,1-2H3,(H,29,32)(H,30,34)
InChIKeyVLCLYGFBCLOHLT-UHFFFAOYSA-N
MW521.51 g/mol
LogP6.26
Rot. Bonds10

About 2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide

2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide (PubChem CID 22954332) has the molecular formula C26H30Cl2N2O3S and a molecular weight of 521.51 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide
PubChem CID22954332
Molecular FormulaC26H30Cl2N2O3S
Molecular Weight521.51 g/mol
Exact Mass520.14
IUPAC Name2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide
SMILESCOCCC1(C(=S)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(C)=O)CCCC1
InChIInChI=1S/C26H30Cl2N2O3S/c1-17(31)22(30-25(34)26(14-15-33-2)12-3-4-13-26)16-18-8-10-19(11-9-18)29-24(32)23-20(27)6-5-7-21(23)28/h5-11,22H,3-4,12-16H2,1-2H3,(H,29,32)(H,30,34)
InChIKeyVLCLYGFBCLOHLT-UHFFFAOYSA-N
XLogP6.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbothioyl]amino]propanoic acid
CID 12042622
2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate
CID 10129279
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate
CID 22660133
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 22660197
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen
CID 158017160
methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 161487501
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
CID 10196654
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531232
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfonylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531234
methyl 2-[[1-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 159461712
methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate
CID 12019596
2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531245

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide (CID 22954332) is 2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide is COCCC1(C(=S)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(C)=O)CCCC1.
What is the InChIKey of 2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide?
The InChIKey is VLCLYGFBCLOHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O3S/c1-17(31)22(30-25(34)26(14-15-33-2)12-3-4-13-26)16-18-8-10-19(11-9-18)29-24(32)23-20(27)6-5-7-21(23)28/h5-11,22H,3-4,12-16H2,1-2H3,(H,29,32)(H,30,34).
What are the key properties of 2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide?
2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide has a molecular weight of 521.51 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide is sourced from PubChem (CID 22954332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).