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

C26H23ClFN5O2S — CID 90339746

IUPAC[4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1nccs1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)cc4)c3Cl)C2)CC1
InChIInChI=1S/C26H23ClFN5O2S/c27-23-20-7-9-33(18-3-1-17(28)2-4-18)22(20)6-5-21(23)25(34)32-15-19(16-32)30-10-12-31(13-11-30)26(35)24-29-8-14-36-24/h1-9,14,19H,10-13,15-16H2
InChIKeyVZXVEAYZGHITRU-UHFFFAOYSA-N
MW524.02 g/mol
LogP4.16
Rot. Bonds4

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

[4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 90339746) has the molecular formula C26H23ClFN5O2S and a molecular weight of 524.02 g/mol. Its IUPAC name is [4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID90339746
Molecular FormulaC26H23ClFN5O2S
Molecular Weight524.02 g/mol
Exact Mass523.12
IUPAC Name[4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1nccs1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)cc4)c3Cl)C2)CC1
InChIInChI=1S/C26H23ClFN5O2S/c27-23-20-7-9-33(18-3-1-17(28)2-4-18)22(20)6-5-21(23)25(34)32-15-19(16-32)30-10-12-31(13-11-30)26(35)24-29-8-14-36-24/h1-9,14,19H,10-13,15-16H2
InChIKeyVZXVEAYZGHITRU-UHFFFAOYSA-N
XLogP4.16
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 90339746) is [4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1nccs1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)cc4)c3Cl)C2)CC1.
What is the InChIKey of [4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is VZXVEAYZGHITRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O2S/c27-23-20-7-9-33(18-3-1-17(28)2-4-18)22(20)6-5-21(23)25(34)32-15-19(16-32)30-10-12-31(13-11-30)26(35)24-29-8-14-36-24/h1-9,14,19H,10-13,15-16H2.
What are the key properties of [4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
[4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 524.02 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 90339746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).