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

C25H23N5O3S — CID 66840610

IUPAC(2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C25H23N5O3S/c31-24(18-6-7-20-21(14-18)33-22(27-20)17-4-2-1-3-5-17)30-15-19(16-30)28-9-11-29(12-10-28)25(32)23-26-8-13-34-23/h1-8,13-14,19H,9-12,15-16H2
InChIKeyYMWIFLSVWKRURH-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.23
Rot. Bonds4

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

(2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66840610) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID66840610
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name(2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C25H23N5O3S/c31-24(18-6-7-20-21(14-18)33-22(27-20)17-4-2-1-3-5-17)30-15-19(16-30)28-9-11-29(12-10-28)25(32)23-26-8-13-34-23/h1-8,13-14,19H,9-12,15-16H2
InChIKeyYMWIFLSVWKRURH-UHFFFAOYSA-N
XLogP3.23
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66840610) is (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.
What is the InChIKey of (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is YMWIFLSVWKRURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c31-24(18-6-7-20-21(14-18)33-22(27-20)17-4-2-1-3-5-17)30-15-19(16-30)28-9-11-29(12-10-28)25(32)23-26-8-13-34-23/h1-8,13-14,19H,9-12,15-16H2.
What are the key properties of (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
(2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 473.56 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 66840610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).