3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide

C13H9Cl3N4OS — CID 78899210

IUPAC3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide
SMILESN#Cc1c(Cl)nsc1NCCNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl3N4OS/c14-9-2-1-7(5-10(9)15)12(21)18-3-4-19-13-8(6-17)11(16)20-22-13/h1-2,5,19H,3-4H2,(H,18,21)
InChIKeyJXYOVMBEKZUWMQ-UHFFFAOYSA-N
MW375.67 g/mol
LogP3.82
Rot. Bonds5

About 3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide

3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide (PubChem CID 78899210) has the molecular formula C13H9Cl3N4OS and a molecular weight of 375.67 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide
PubChem CID78899210
Molecular FormulaC13H9Cl3N4OS
Molecular Weight375.67 g/mol
Exact Mass373.96
IUPAC Name3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide
SMILESN#Cc1c(Cl)nsc1NCCNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl3N4OS/c14-9-2-1-7(5-10(9)15)12(21)18-3-4-19-13-8(6-17)11(16)20-22-13/h1-2,5,19H,3-4H2,(H,18,21)
InChIKeyJXYOVMBEKZUWMQ-UHFFFAOYSA-N
XLogP3.82
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.67
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]-2-fluorobenzamide
CID 133271442
3,4-dichloro-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429508
3,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496972
3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide
CID 108570669
3,4-dichloro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 104593713
N-(2-amino-2-methylpropyl)-3,4-dichlorobenzamide
CID 81483692
3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile
CID 130646571
3,4-dichloro-N-[2-[(3-fluorobenzoyl)amino]ethyl]benzamide
CID 34819338
3,4-dichloro-N-(5-chloropentyl)benzamide
CID 107320915
N-(4-acetamidobutyl)-3,4-dichlorobenzamide
CID 110358538
3,4-dichloro-N-[2-(diethylcarbamoylamino)ethyl]benzamide
CID 108570671
3,4-dichloro-N-[2-(ethylsulfonylamino)ethyl]benzamide
CID 38426855

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide (CID 78899210) is 3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide is N#Cc1c(Cl)nsc1NCCNC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide?
The InChIKey is JXYOVMBEKZUWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N4OS/c14-9-2-1-7(5-10(9)15)12(21)18-3-4-19-13-8(6-17)11(16)20-22-13/h1-2,5,19H,3-4H2,(H,18,21).
What are the key properties of 3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide?
3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide has a molecular weight of 375.67 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide is sourced from PubChem (CID 78899210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).