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

C25H21F2N5O3S — CID 71231980

IUPAC[2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2nc(-c3ccc(F)c(F)c3)oc2c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIInChI=1S/C25H21F2N5O3S/c26-18-3-1-15(9-19(18)27)23-29-20-4-2-16(10-22(20)35-23)24(33)32-11-17(12-32)30-5-7-31(8-6-30)25(34)21-13-36-14-28-21/h1-4,9-10,13-14,17H,5-8,11-12H2
InChIKeyDOIKLCUFCRUGAB-UHFFFAOYSA-N
MW509.54 g/mol
LogP3.51
Rot. Bonds4

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

[2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 71231980) has the molecular formula C25H21F2N5O3S and a molecular weight of 509.54 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID71231980
Molecular FormulaC25H21F2N5O3S
Molecular Weight509.54 g/mol
Exact Mass509.13
IUPAC Name[2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2nc(-c3ccc(F)c(F)c3)oc2c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIInChI=1S/C25H21F2N5O3S/c26-18-3-1-15(9-19(18)27)23-29-20-4-2-16(10-22(20)35-23)24(33)32-11-17(12-32)30-5-7-31(8-6-30)25(34)21-13-36-14-28-21/h1-4,9-10,13-14,17H,5-8,11-12H2
InChIKeyDOIKLCUFCRUGAB-UHFFFAOYSA-N
XLogP3.51
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 71231980) is [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazole-4-carbonyl)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-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1ccc2nc(-c3ccc(F)c(F)c3)oc2c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1.
What is the InChIKey of [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is DOIKLCUFCRUGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O3S/c26-18-3-1-15(9-19(18)27)23-29-20-4-2-16(10-22(20)35-23)24(33)32-11-17(12-32)30-5-7-31(8-6-30)25(34)21-13-36-14-28-21/h1-4,9-10,13-14,17H,5-8,11-12H2.
What are the key properties of [2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
[2-(3,4-difluorophenyl)-1,3-benzoxazol-6-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 509.54 g/mol, XLogP of 3.51, 4 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-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 71231980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).