N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C16H19FN2O2S — CID 24687173

IUPACN-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)NCCc1ccc(F)cc1)CS2
InChIInChI=1S/C16H19FN2O2S/c1-16-8-6-14(20)19(16)13(10-22-16)15(21)18-9-7-11-2-4-12(17)5-3-11/h2-5,13H,6-10H2,1H3,(H,18,21)
InChIKeyXCQSUZCJMZCWOJ-UHFFFAOYSA-N
MW322.40 g/mol
LogP1.94
Rot. Bonds4

About N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 24687173) has the molecular formula C16H19FN2O2S and a molecular weight of 322.40 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID24687173
Molecular FormulaC16H19FN2O2S
Molecular Weight322.40 g/mol
Exact Mass322.12
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)NCCc1ccc(F)cc1)CS2
InChIInChI=1S/C16H19FN2O2S/c1-16-8-6-14(20)19(16)13(10-22-16)15(21)18-9-7-11-2-4-12(17)5-3-11/h2-5,13H,6-10H2,1H3,(H,18,21)
InChIKeyXCQSUZCJMZCWOJ-UHFFFAOYSA-N
XLogP1.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 24687173) is N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)NCCc1ccc(F)cc1)CS2.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is XCQSUZCJMZCWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c1-16-8-6-14(20)19(16)13(10-22-16)15(21)18-9-7-11-2-4-12(17)5-3-11/h2-5,13H,6-10H2,1H3,(H,18,21).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 322.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 24687173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).