(5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C21H21FN4O3S — CID 66840398

IUPAC(5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESCc1c(C(=O)N2CC(N3CCN(C(=O)c4nccs4)CC3)C2)oc2ccc(F)cc12
InChIInChI=1S/C21H21FN4O3S/c1-13-16-10-14(22)2-3-17(16)29-18(13)20(27)26-11-15(12-26)24-5-7-25(8-6-24)21(28)19-23-4-9-30-19/h2-4,9-10,15H,5-8,11-12H2,1H3
InChIKeyMNCNQYCAJSBNDP-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.62
Rot. Bonds3

About (5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

(5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66840398) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is (5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID66840398
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name(5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESCc1c(C(=O)N2CC(N3CCN(C(=O)c4nccs4)CC3)C2)oc2ccc(F)cc12
InChIInChI=1S/C21H21FN4O3S/c1-13-16-10-14(22)2-3-17(16)29-18(13)20(27)26-11-15(12-26)24-5-7-25(8-6-24)21(28)19-23-4-9-30-19/h2-4,9-10,15H,5-8,11-12H2,1H3
InChIKeyMNCNQYCAJSBNDP-UHFFFAOYSA-N
XLogP2.62
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of (5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66840398) is (5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is Cc1c(C(=O)N2CC(N3CCN(C(=O)c4nccs4)CC3)C2)oc2ccc(F)cc12.
What is the InChIKey of (5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is MNCNQYCAJSBNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-13-16-10-14(22)2-3-17(16)29-18(13)20(27)26-11-15(12-26)24-5-7-25(8-6-24)21(28)19-23-4-9-30-19/h2-4,9-10,15H,5-8,11-12H2,1H3.
What are the key properties of (5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 428.49 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 66840398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).