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

C26H24N4O3S — CID 56962831

IUPAC(2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CCC(C2CN(C(=O)c3nccs3)C2)CC1
InChIInChI=1S/C26H24N4O3S/c31-25(19-6-7-21-22(14-19)33-23(28-21)18-4-2-1-3-5-18)29-11-8-17(9-12-29)20-15-30(16-20)26(32)24-27-10-13-34-24/h1-7,10,13-14,17,20H,8-9,11-12,15-16H2
InChIKeyWRWWCZSKOBGUJK-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.58
Rot. Bonds4

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

(2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone (PubChem CID 56962831) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is (2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone
PubChem CID56962831
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name(2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CCC(C2CN(C(=O)c3nccs3)C2)CC1
InChIInChI=1S/C26H24N4O3S/c31-25(19-6-7-21-22(14-19)33-23(28-21)18-4-2-1-3-5-18)29-11-8-17(9-12-29)20-15-30(16-20)26(32)24-27-10-13-34-24/h1-7,10,13-14,17,20H,8-9,11-12,15-16H2
InChIKeyWRWWCZSKOBGUJK-UHFFFAOYSA-N
XLogP4.58
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone (CID 56962831) is (2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone is O=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CCC(C2CN(C(=O)c3nccs3)C2)CC1.
What is the InChIKey of (2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone?
The InChIKey is WRWWCZSKOBGUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c31-25(19-6-7-21-22(14-19)33-23(28-21)18-4-2-1-3-5-18)29-11-8-17(9-12-29)20-15-30(16-20)26(32)24-27-10-13-34-24/h1-7,10,13-14,17,20H,8-9,11-12,15-16H2.
What are the key properties of (2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone?
(2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone has a molecular weight of 472.57 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-benzoxazol-6-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 56962831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).