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

C27H24F3N5O2S — CID 66839970

IUPAC[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone
SMILESO=C(c1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIInChI=1S/C27H24F3N5O2S/c28-27(29,30)20-2-4-21(5-3-20)35-8-7-18-13-19(1-6-24(18)35)25(36)34-14-22(15-34)32-9-11-33(12-10-32)26(37)23-16-38-17-31-23/h1-8,13,16-17,22H,9-12,14-15H2
InChIKeyWHLNBTOYBFTQBQ-UHFFFAOYSA-N
MW539.58 g/mol
LogP4.39
Rot. Bonds4

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

[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone (PubChem CID 66839970) has the molecular formula C27H24F3N5O2S and a molecular weight of 539.58 g/mol. Its IUPAC name is [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone.

Molecular Properties

Compound Name[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone
PubChem CID66839970
Molecular FormulaC27H24F3N5O2S
Molecular Weight539.58 g/mol
Exact Mass539.16
IUPAC Name[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone
SMILESO=C(c1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIInChI=1S/C27H24F3N5O2S/c28-27(29,30)20-2-4-21(5-3-20)35-8-7-18-13-19(1-6-24(18)35)25(36)34-14-22(15-34)32-9-11-33(12-10-32)26(37)23-16-38-17-31-23/h1-8,13,16-17,22H,9-12,14-15H2
InChIKeyWHLNBTOYBFTQBQ-UHFFFAOYSA-N
XLogP4.39
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-Fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 59625954
Pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
CID 57394197
Azetidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
CID 57399428
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507810
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methyl-1,3-thiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 168268899
N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
CID 66605403
N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide
CID 66605581
(1-Phenylindazol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66839945
[3-[4-(1,3-Thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone
CID 66839971
[1-(4-Fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840014
4-[5-[3-[4-(1,3-Thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-1-yl]benzonitrile
CID 66840561
Phenyl-[4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone
CID 66840785

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone?
The IUPAC name of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone (CID 66839970) is [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone.
What is the SMILES notation for [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone?
The canonical SMILES for [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone is O=C(c1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1.
What is the InChIKey of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone?
The InChIKey is WHLNBTOYBFTQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2S/c28-27(29,30)20-2-4-21(5-3-20)35-8-7-18-13-19(1-6-24(18)35)25(36)34-14-22(15-34)32-9-11-33(12-10-32)26(37)23-16-38-17-31-23/h1-8,13,16-17,22H,9-12,14-15H2.
What are the key properties of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone?
[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone has a molecular weight of 539.58 g/mol, XLogP of 4.39, 4 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]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone is sourced from PubChem (CID 66839970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).