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

C21H20F3N5O2S — CID 66840440

IUPAC[4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone
SMILESO=C(c1cscn1)N1CC(N2CCN(C(=O)c3cc4cc(C(F)(F)F)ccc4[nH]3)CC2)C1
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)14-1-2-16-13(7-14)8-17(26-16)19(30)28-5-3-27(4-6-28)15-9-29(10-15)20(31)18-11-32-12-25-18/h1-2,7-8,11-12,15,26H,3-6,9-10H2
InChIKeyDYNJHIFXCXWMIY-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.93
Rot. Bonds3

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

[4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone (PubChem CID 66840440) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is [4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone
PubChem CID66840440
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC Name[4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone
SMILESO=C(c1cscn1)N1CC(N2CCN(C(=O)c3cc4cc(C(F)(F)F)ccc4[nH]3)CC2)C1
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)14-1-2-16-13(7-14)8-17(26-16)19(30)28-5-3-27(4-6-28)15-9-29(10-15)20(31)18-11-32-12-25-18/h1-2,7-8,11-12,15,26H,3-6,9-10H2
InChIKeyDYNJHIFXCXWMIY-UHFFFAOYSA-N
XLogP2.93
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone?
The IUPAC name of [4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone (CID 66840440) is [4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone.
What is the SMILES notation for [4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone?
The canonical SMILES for [4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone is O=C(c1cscn1)N1CC(N2CCN(C(=O)c3cc4cc(C(F)(F)F)ccc4[nH]3)CC2)C1.
What is the InChIKey of [4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone?
The InChIKey is DYNJHIFXCXWMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c22-21(23,24)14-1-2-16-13(7-14)8-17(26-16)19(30)28-5-3-27(4-6-28)15-9-29(10-15)20(31)18-11-32-12-25-18/h1-2,7-8,11-12,15,26H,3-6,9-10H2.
What are the key properties of [4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone?
[4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone has a molecular weight of 463.49 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-indol-2-yl]methanone is sourced from PubChem (CID 66840440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).