1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C18H20Cl2N4O3S — CID 90488367

IUPAC1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)C1CCCN1C(=O)c1csc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H20Cl2N4O3S/c1-27-8-6-21-16(25)15-3-2-7-24(15)17(26)14-10-28-18(23-14)22-11-4-5-12(19)13(20)9-11/h4-5,9-10,15H,2-3,6-8H2,1H3,(H,21,25)(H,22,23)
InChIKeyFXRPDXDFIQWUSU-UHFFFAOYSA-N
MW443.36 g/mol
LogP3.56
Rot. Bonds7

About 1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 90488367) has the molecular formula C18H20Cl2N4O3S and a molecular weight of 443.36 g/mol. Its IUPAC name is 1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID90488367
Molecular FormulaC18H20Cl2N4O3S
Molecular Weight443.36 g/mol
Exact Mass442.06
IUPAC Name1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)C1CCCN1C(=O)c1csc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H20Cl2N4O3S/c1-27-8-6-21-16(25)15-3-2-7-24(15)17(26)14-10-28-18(23-14)22-11-4-5-12(19)13(20)9-11/h4-5,9-10,15H,2-3,6-8H2,1H3,(H,21,25)(H,22,23)
InChIKeyFXRPDXDFIQWUSU-UHFFFAOYSA-N
XLogP3.56
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide
CID 42813279
(2S)-1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methylpropyl)piperidine-2-carboxamide
CID 93143143
(2R)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)piperidine-2-carboxamide
CID 93305294
(2S)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)piperidine-2-carboxamide
CID 93305293
1-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 42813255
N-[2-(dimethylamino)ethyl]-1-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperidine-2-carboxamide
CID 42813267
1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 42795710
1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 84550167
1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 42813186
(2R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 93307139
1-[4-[(4-methoxybenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50829987
(2S)-N-(2-methoxyethyl)-1-[5-(4-methylphenyl)-1,2-oxazole-3-carbonyl]piperidine-2-carboxamide
CID 94360991

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 90488367) is 1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)C1CCCN1C(=O)c1csc(Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is FXRPDXDFIQWUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O3S/c1-27-8-6-21-16(25)15-3-2-7-24(15)17(26)14-10-28-18(23-14)22-11-4-5-12(19)13(20)9-11/h4-5,9-10,15H,2-3,6-8H2,1H3,(H,21,25)(H,22,23).
What are the key properties of 1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 443.36 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 90488367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).