N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C17H20FN3O3S — CID 24687243

IUPACN-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C17H20FN3O3S/c1-17-7-6-15(23)21(17)13(10-25-17)16(24)20(2)9-14(22)19-12-5-3-4-11(18)8-12/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,19,22)
InChIKeyKPLWOMMUDDEPFR-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.68
Rot. Bonds4

About N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 24687243) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID24687243
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC NameN-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C17H20FN3O3S/c1-17-7-6-15(23)21(17)13(10-25-17)16(24)20(2)9-14(22)19-12-5-3-4-11(18)8-12/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,19,22)
InChIKeyKPLWOMMUDDEPFR-UHFFFAOYSA-N
XLogP1.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 24687243) is N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is KPLWOMMUDDEPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-17-7-6-15(23)21(17)13(10-25-17)16(24)20(2)9-14(22)19-12-5-3-4-11(18)8-12/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 24687243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).