[2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone

C25H23F2N5O2S — CID 71231979

IUPAC[2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2nc(-c3ccc(F)c(F)c3)oc2c1)N1CC(N2CCN(Cc3cscn3)CC2)C1
InChIInChI=1S/C25H23F2N5O2S/c26-20-3-1-16(9-21(20)27)24-29-22-4-2-17(10-23(22)34-24)25(33)32-12-19(13-32)31-7-5-30(6-8-31)11-18-14-35-15-28-18/h1-4,9-10,14-15,19H,5-8,11-13H2
InChIKeyIKSDRVSTUFIXGI-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.87
Rot. Bonds5

About [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone

[2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 71231979) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID71231979
Molecular FormulaC25H23F2N5O2S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name[2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2nc(-c3ccc(F)c(F)c3)oc2c1)N1CC(N2CCN(Cc3cscn3)CC2)C1
InChIInChI=1S/C25H23F2N5O2S/c26-20-3-1-16(9-21(20)27)24-29-22-4-2-17(10-23(22)34-24)25(33)32-12-19(13-32)31-7-5-30(6-8-31)11-18-14-35-15-28-18/h1-4,9-10,14-15,19H,5-8,11-13H2
InChIKeyIKSDRVSTUFIXGI-UHFFFAOYSA-N
XLogP3.87
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 71231979) is [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1ccc2nc(-c3ccc(F)c(F)c3)oc2c1)N1CC(N2CCN(Cc3cscn3)CC2)C1.
What is the InChIKey of [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is IKSDRVSTUFIXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c26-20-3-1-16(9-21(20)27)24-29-22-4-2-17(10-23(22)34-24)25(33)32-12-19(13-32)31-7-5-30(6-8-31)11-18-14-35-15-28-18/h1-4,9-10,14-15,19H,5-8,11-13H2.
What are the key properties of [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone?
[2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 495.56 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 71231979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).