2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide

C18H20Cl2N4O2S — CID 46113825

IUPAC2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NCCCN2CCCC2)cs1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20Cl2N4O2S/c19-13-5-4-12(10-14(13)20)16(25)23-18-22-15(11-27-18)17(26)21-6-3-9-24-7-1-2-8-24/h4-5,10-11H,1-3,6-9H2,(H,21,26)(H,22,23,25)
InChIKeyZFTDGPGBPZSXHF-UHFFFAOYSA-N
MW427.36 g/mol
LogP3.92
Rot. Bonds7

About 2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide

2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 46113825) has the molecular formula C18H20Cl2N4O2S and a molecular weight of 427.36 g/mol. Its IUPAC name is 2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
PubChem CID46113825
Molecular FormulaC18H20Cl2N4O2S
Molecular Weight427.36 g/mol
Exact Mass426.07
IUPAC Name2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NCCCN2CCCC2)cs1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20Cl2N4O2S/c19-13-5-4-12(10-14(13)20)16(25)23-18-22-15(11-27-18)17(26)21-6-3-9-24-7-1-2-8-24/h4-5,10-11H,1-3,6-9H2,(H,21,26)(H,22,23,25)
InChIKeyZFTDGPGBPZSXHF-UHFFFAOYSA-N
XLogP3.92
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 53.92
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

2-[(3,4-dichlorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 46113767
3,4-dichloro-N-[3-[4-[3-[(3,4-dichlorobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 3672547
N-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3,4-dichlorobenzamide
CID 46113813
2-[(4-methoxybenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 84555624
3,4-dichloro-N-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
CID 46113810
2-amino-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 62787661
N-butan-2-yl-2-[(3,4-dichlorobenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 46113759
3,4-dichloro-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 110444148
3-bromo-4-chloro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 103841452
3,4-dichloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 3328171
2-[(3,4-dichlorobenzoyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide
CID 46113781
2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 19611220

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide (CID 46113825) is 2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide is O=C(Nc1nc(C(=O)NCCCN2CCCC2)cs1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZFTDGPGBPZSXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O2S/c19-13-5-4-12(10-14(13)20)16(25)23-18-22-15(11-27-18)17(26)21-6-3-9-24-7-1-2-8-24/h4-5,10-11H,1-3,6-9H2,(H,21,26)(H,22,23,25).
What are the key properties of 2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide?
2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 427.36 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorobenzoyl)amino]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46113825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).