[3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone

C22H21F3N4O2S2 — CID 71231992

IUPAC[3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCc1c(C(=O)N2CCN(C3CN(C(=O)c4cncs4)C3)CC2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H21F3N4O2S2/c1-13-16-3-2-14(22(23,24)25)8-17(16)33-19(13)21(31)28-6-4-27(5-7-28)15-10-29(11-15)20(30)18-9-26-12-32-18/h2-3,8-9,12,15H,4-7,10-11H2,1H3
InChIKeyKABJWCZWZGIFJD-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.97
Rot. Bonds3

About [3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone

[3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 71231992) has the molecular formula C22H21F3N4O2S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is [3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID71231992
Molecular FormulaC22H21F3N4O2S2
Molecular Weight494.56 g/mol
Exact Mass494.11
IUPAC Name[3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCc1c(C(=O)N2CCN(C3CN(C(=O)c4cncs4)C3)CC2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H21F3N4O2S2/c1-13-16-3-2-14(22(23,24)25)8-17(16)33-19(13)21(31)28-6-4-27(5-7-28)15-10-29(11-15)20(30)18-9-26-12-32-18/h2-3,8-9,12,15H,4-7,10-11H2,1H3
InChIKeyKABJWCZWZGIFJD-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

phenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone
CID 66840782
2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 56924928
[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 86680280
[3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 71231965
[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
CID 66840836
[5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66841200
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
[6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66841152
[4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 90339812
[6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840728
1-[4-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
CID 84582681
N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
CID 56925105

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone (CID 71231992) is [3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone is Cc1c(C(=O)N2CCN(C3CN(C(=O)c4cncs4)C3)CC2)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of [3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is KABJWCZWZGIFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S2/c1-13-16-3-2-14(22(23,24)25)8-17(16)33-19(13)21(31)28-6-4-27(5-7-28)15-10-29(11-15)20(30)18-9-26-12-32-18/h2-3,8-9,12,15H,4-7,10-11H2,1H3.
What are the key properties of [3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone?
[3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-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 [3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 71231992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).