4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide

C16H16ClFN4O3S — CID 57411135

IUPAC4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1sc(N2CCOCC2)nc1CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFN4O3S/c17-10-7-9(1-2-11(10)18)20-13(23)8-12-14(15(19)24)26-16(21-12)22-3-5-25-6-4-22/h1-2,7H,3-6,8H2,(H2,19,24)(H,20,23)
InChIKeyHGGYCOCAUBJWPZ-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.05
Rot. Bonds5

About 4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide

4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide (PubChem CID 57411135) has the molecular formula C16H16ClFN4O3S and a molecular weight of 398.85 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
PubChem CID57411135
Molecular FormulaC16H16ClFN4O3S
Molecular Weight398.85 g/mol
Exact Mass398.06
IUPAC Name4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1sc(N2CCOCC2)nc1CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFN4O3S/c17-10-7-9(1-2-11(10)18)20-13(23)8-12-14(15(19)24)26-16(21-12)22-3-5-25-6-4-22/h1-2,7H,3-6,8H2,(H2,19,24)(H,20,23)
InChIKeyHGGYCOCAUBJWPZ-UHFFFAOYSA-N
XLogP2.05
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide (CID 57411135) is 4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide is NC(=O)c1sc(N2CCOCC2)nc1CC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide?
The InChIKey is HGGYCOCAUBJWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O3S/c17-10-7-9(1-2-11(10)18)20-13(23)8-12-14(15(19)24)26-16(21-12)22-3-5-25-6-4-22/h1-2,7H,3-6,8H2,(H2,19,24)(H,20,23).
What are the key properties of 4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide?
4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 57411135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).