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

C21H21FN4O3S — CID 66840595

IUPAC(7-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)oc2c(F)cccc12
InChIInChI=1S/C21H21FN4O3S/c1-13-15-3-2-4-16(22)18(15)29-17(13)20(27)26-11-14(12-26)24-6-8-25(9-7-24)21(28)19-23-5-10-30-19/h2-5,10,14H,6-9,11-12H2,1H3
InChIKeyHAQWTKWMBMNSEY-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.62
Rot. Bonds3

About (7-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

(7-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66840595) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is (7-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(7-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID66840595
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name(7-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)oc2c(F)cccc12
InChIInChI=1S/C21H21FN4O3S/c1-13-15-3-2-4-16(22)18(15)29-17(13)20(27)26-11-14(12-26)24-6-8-25(9-7-24)21(28)19-23-5-10-30-19/h2-5,10,14H,6-9,11-12H2,1H3
InChIKeyHAQWTKWMBMNSEY-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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Related Compounds

N,3-dimethyl-5-propyl-N-(2-thiazolylmethyl)-2-benzofurancarboxamide
CID 24793046
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 4223864
(1-Benzofuran-2-yl)(4-{[4-(p-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-piperazinyl)methanone
CID 29698194
3-[(dimethylamino)methyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-benzofuran-2-carboxamide
CID 56792759
2-(Benzofuran-2-ylmethyl)-9-hydroxy-7-thiazol-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54705396
1-Benzofuran-2-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 29697839
(1-Benzofuran-2-yl){4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-piperazinyl}methanone
CID 30860430
N-(2-methoxyethyl)-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 70781335
N-((1-(thiazol-2-yl)piperidin-3-yl)methyl)benzofuran-2-carboxamide
CID 76149450
(7-Methoxybenzofuran-2-yl)(3-(thiazol-2-yloxy)azetidin-1-yl)methanone
CID 76150734
5-fluoro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-benzofuran-2-carboxamide
CID 23613044
(2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42376345

Frequently Asked Questions

What is the IUPAC name of (7-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 (7-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66840595) is (7-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 (7-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 (7-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)oc2c(F)cccc12.
What is the InChIKey of (7-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is HAQWTKWMBMNSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-13-15-3-2-4-16(22)18(15)29-17(13)20(27)26-11-14(12-26)24-6-8-25(9-7-24)21(28)19-23-5-10-30-19/h2-5,10,14H,6-9,11-12H2,1H3.
What are the key properties of (7-fluoro-3-methyl-1-benzofuran-2-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
(7-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 (7-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 66840595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).