[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone

C22H23F3N4O2S2 — CID 59625909

IUPAC[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone
SMILESO=C(c1cscn1)N1CCN(C2CN(C(=O)[C@@H]3C[C@H]3c3ccc(SC(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C22H23F3N4O2S2/c23-22(24,25)33-16-3-1-14(2-4-16)17-9-18(17)20(30)29-10-15(11-29)27-5-7-28(8-6-27)21(31)19-12-32-13-26-19/h1-4,12-13,15,17-18H,5-11H2/t17-,18+/m0/s1
InChIKeyPQTKZMKZRORZOT-ZWKOTPCHSA-N
MW496.58 g/mol
LogP3.53
Rot. Bonds5

About [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone

[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone (PubChem CID 59625909) has the molecular formula C22H23F3N4O2S2 and a molecular weight of 496.58 g/mol. Its IUPAC name is [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone
PubChem CID59625909
Molecular FormulaC22H23F3N4O2S2
Molecular Weight496.58 g/mol
Exact Mass496.12
IUPAC Name[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone
SMILESO=C(c1cscn1)N1CCN(C2CN(C(=O)[C@@H]3C[C@H]3c3ccc(SC(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C22H23F3N4O2S2/c23-22(24,25)33-16-3-1-14(2-4-16)17-9-18(17)20(30)29-10-15(11-29)27-5-7-28(8-6-27)21(31)19-12-32-13-26-19/h1-4,12-13,15,17-18H,5-11H2/t17-,18+/m0/s1
InChIKeyPQTKZMKZRORZOT-ZWKOTPCHSA-N
XLogP3.53
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone (CID 59625909) is [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone is O=C(c1cscn1)N1CCN(C2CN(C(=O)[C@@H]3C[C@H]3c3ccc(SC(F)(F)F)cc3)C2)CC1.
What is the InChIKey of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone?
The InChIKey is PQTKZMKZRORZOT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H23F3N4O2S2/c23-22(24,25)33-16-3-1-14(2-4-16)17-9-18(17)20(30)29-10-15(11-29)27-5-7-28(8-6-27)21(31)19-12-32-13-26-19/h1-4,12-13,15,17-18H,5-11H2/t17-,18+/m0/s1.
What are the key properties of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone?
[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone has a molecular weight of 496.58 g/mol, XLogP of 3.53, 5 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]-[(1R,2R)-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 59625909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).