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

C22H21F3N4O2S2 — CID 66841200

IUPAC[5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESCc1ccc2sc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)c(C(F)(F)F)c2c1
InChIInChI=1S/C22H21F3N4O2S2/c1-13-2-3-16-15(10-13)17(22(23,24)25)18(33-16)20(30)29-11-14(12-29)27-5-7-28(8-6-27)21(31)19-26-4-9-32-19/h2-4,9-10,14H,5-8,11-12H2,1H3
InChIKeyVPPRVSYMGQDIEC-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.97
Rot. Bonds3

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

[5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66841200) has the molecular formula C22H21F3N4O2S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID66841200
Molecular FormulaC22H21F3N4O2S2
Molecular Weight494.56 g/mol
Exact Mass494.11
IUPAC Name[5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESCc1ccc2sc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)c(C(F)(F)F)c2c1
InChIInChI=1S/C22H21F3N4O2S2/c1-13-2-3-16-15(10-13)17(22(23,24)25)18(33-16)20(30)29-11-14(12-29)27-5-7-28(8-6-27)21(31)19-26-4-9-32-19/h2-4,9-10,14H,5-8,11-12H2,1H3
InChIKeyVPPRVSYMGQDIEC-UHFFFAOYSA-N
XLogP3.97
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66841152
[6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840728
[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 123497602
[4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
CID 66840408
[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[6-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]methanone
CID 66840140
1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one
CID 56948078
[5-(4-fluorophenyl)-2-pyridinyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840313
(4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840043
[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 59625878
(7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
CID 66840356
[3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 71231992
[4-(3-methylindol-1-yl)phenyl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840650

Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66841200) is [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is Cc1ccc2sc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)c(C(F)(F)F)c2c1.
What is the InChIKey of [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is VPPRVSYMGQDIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S2/c1-13-2-3-16-15(10-13)17(22(23,24)25)18(33-16)20(30)29-11-14(12-29)27-5-7-28(8-6-27)21(31)19-26-4-9-32-19/h2-4,9-10,14H,5-8,11-12H2,1H3.
What are the key properties of [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
[5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 494.56 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 66841200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).