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

C21H19F3N4O2S2 — CID 66840836

IUPAC[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
SMILESO=C(c1cscn1)N1CCN(C2CN(C(=O)c3cc4cc(C(F)(F)F)ccc4s3)C2)CC1
InChIInChI=1S/C21H19F3N4O2S2/c22-21(23,24)14-1-2-17-13(7-14)8-18(32-17)20(30)28-9-15(10-28)26-3-5-27(6-4-26)19(29)16-11-31-12-25-16/h1-2,7-8,11-12,15H,3-6,9-10H2
InChIKeyFVWOJWFTRZAKFI-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.66
Rot. Bonds3

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

[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone (PubChem CID 66840836) has the molecular formula C21H19F3N4O2S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
PubChem CID66840836
Molecular FormulaC21H19F3N4O2S2
Molecular Weight480.54 g/mol
Exact Mass480.09
IUPAC Name[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
SMILESO=C(c1cscn1)N1CCN(C2CN(C(=O)c3cc4cc(C(F)(F)F)ccc4s3)C2)CC1
InChIInChI=1S/C21H19F3N4O2S2/c22-21(23,24)14-1-2-17-13(7-14)8-18(32-17)20(30)28-9-15(10-28)26-3-5-27(6-4-26)19(29)16-11-31-12-25-16/h1-2,7-8,11-12,15H,3-6,9-10H2
InChIKeyFVWOJWFTRZAKFI-UHFFFAOYSA-N
XLogP3.66
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone
CID 66840440
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
CID 67290203
[3-phenyl-5-(trifluoromethyl)phenyl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840649
[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
1,3-thiazol-4-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 45249267
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(1,3-thiazol-4-yl)methanone
CID 63048030
[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-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 56898774
[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 126893336
(4-piperidin-4-ylphenyl)-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 68782207
(1-phenylbenzimidazol-5-yl)-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840741
[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone
CID 59625909

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone?
The IUPAC name of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone (CID 66840836) is [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone is O=C(c1cscn1)N1CCN(C2CN(C(=O)c3cc4cc(C(F)(F)F)ccc4s3)C2)CC1.
What is the InChIKey of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone?
The InChIKey is FVWOJWFTRZAKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S2/c22-21(23,24)14-1-2-17-13(7-14)8-18(32-17)20(30)28-9-15(10-28)26-3-5-27(6-4-26)19(29)16-11-31-12-25-16/h1-2,7-8,11-12,15H,3-6,9-10H2.
What are the key properties of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone?
[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone has a molecular weight of 480.54 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 66840836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).