N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide

C19H22Cl2N4O3S — CID 46137337

IUPACN-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
SMILESCOCCNC(=O)CCN(C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1)C1CC1
InChIInChI=1S/C19H22Cl2N4O3S/c1-28-10-8-22-16(26)7-9-25(12-5-6-12)18(27)15-11-29-19(24-15)23-14-4-2-3-13(20)17(14)21/h2-4,11-12H,5-10H2,1H3,(H,22,26)(H,23,24)
InChIKeyFBXPABQWXAPQJM-UHFFFAOYSA-N
MW457.38 g/mol
LogP3.95
Rot. Bonds10

About N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide

N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide (PubChem CID 46137337) has the molecular formula C19H22Cl2N4O3S and a molecular weight of 457.38 g/mol. Its IUPAC name is N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
PubChem CID46137337
Molecular FormulaC19H22Cl2N4O3S
Molecular Weight457.38 g/mol
Exact Mass456.08
IUPAC NameN-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
SMILESCOCCNC(=O)CCN(C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1)C1CC1
InChIInChI=1S/C19H22Cl2N4O3S/c1-28-10-8-22-16(26)7-9-25(12-5-6-12)18(27)15-11-29-19(24-15)23-14-4-2-3-13(20)17(14)21/h2-4,11-12H,5-10H2,1H3,(H,22,26)(H,23,24)
InChIKeyFBXPABQWXAPQJM-UHFFFAOYSA-N
XLogP3.95
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide (CID 46137337) is N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide is COCCNC(=O)CCN(C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1)C1CC1.
What is the InChIKey of N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FBXPABQWXAPQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O3S/c1-28-10-8-22-16(26)7-9-25(12-5-6-12)18(27)15-11-29-19(24-15)23-14-4-2-3-13(20)17(14)21/h2-4,11-12H,5-10H2,1H3,(H,22,26)(H,23,24).
What are the key properties of N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?
N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide has a molecular weight of 457.38 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(2,3-dichloroanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46137337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).