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

C27H24F3N5O2S — CID 66839971

IUPAC[3-[4-(1,3-thiazole-2-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)c3nccs3)CC2)C1
InChIInChI=1S/C27H24F3N5O2S/c28-27(29,30)20-2-4-21(5-3-20)35-9-7-18-15-19(1-6-23(18)35)25(36)34-16-22(17-34)32-10-12-33(13-11-32)26(37)24-31-8-14-38-24/h1-9,14-15,22H,10-13,16-17H2
InChIKeyPWJWODCOLZLKIZ-UHFFFAOYSA-N
MW539.58 g/mol
LogP4.39
Rot. Bonds4

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

[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone (PubChem CID 66839971) has the molecular formula C27H24F3N5O2S and a molecular weight of 539.58 g/mol. Its IUPAC name is [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone.

Molecular Properties

Compound Name[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone
PubChem CID66839971
Molecular FormulaC27H24F3N5O2S
Molecular Weight539.58 g/mol
Exact Mass539.16
IUPAC Name[3-[4-(1,3-thiazole-2-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)c3nccs3)CC2)C1
InChIInChI=1S/C27H24F3N5O2S/c28-27(29,30)20-2-4-21(5-3-20)35-9-7-18-15-19(1-6-23(18)35)25(36)34-16-22(17-34)32-10-12-33(13-11-32)26(37)24-31-8-14-38-24/h1-9,14-15,22H,10-13,16-17H2
InChIKeyPWJWODCOLZLKIZ-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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Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone?
The IUPAC name of [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone (CID 66839971) is [3-[4-(1,3-thiazole-2-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-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone?
The canonical SMILES for [3-[4-(1,3-thiazole-2-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)c3nccs3)CC2)C1.
What is the InChIKey of [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone?
The InChIKey is PWJWODCOLZLKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2S/c28-27(29,30)20-2-4-21(5-3-20)35-9-7-18-15-19(1-6-23(18)35)25(36)34-16-22(17-34)32-10-12-33(13-11-32)26(37)24-31-8-14-38-24/h1-9,14-15,22H,10-13,16-17H2.
What are the key properties of [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone?
[3-[4-(1,3-thiazole-2-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-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methanone is sourced from PubChem (CID 66839971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).