[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C25H22ClN5O3S — CID 71232161

IUPAC[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1cscn1)N1CCN(C2CN(C(=O)c3cccc4nc(-c5ccc(Cl)cc5)oc34)C2)CC1
InChIInChI=1S/C25H22ClN5O3S/c26-17-6-4-16(5-7-17)23-28-20-3-1-2-19(22(20)34-23)24(32)31-12-18(13-31)29-8-10-30(11-9-29)25(33)21-14-35-15-27-21/h1-7,14-15,18H,8-13H2
InChIKeyYSPLIFVFFUROIL-UHFFFAOYSA-N
MW508.00 g/mol
LogP3.89
Rot. Bonds4

About [2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 71232161) has the molecular formula C25H22ClN5O3S and a molecular weight of 508.00 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID71232161
Molecular FormulaC25H22ClN5O3S
Molecular Weight508.00 g/mol
Exact Mass507.11
IUPAC Name[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1cscn1)N1CCN(C2CN(C(=O)c3cccc4nc(-c5ccc(Cl)cc5)oc34)C2)CC1
InChIInChI=1S/C25H22ClN5O3S/c26-17-6-4-16(5-7-17)23-28-20-3-1-2-19(22(20)34-23)24(32)31-12-18(13-31)29-8-10-30(11-9-29)25(33)21-14-35-15-27-21/h1-7,14-15,18H,8-13H2
InChIKeyYSPLIFVFFUROIL-UHFFFAOYSA-N
XLogP3.89
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 71232161) is [2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1cscn1)N1CCN(C2CN(C(=O)c3cccc4nc(-c5ccc(Cl)cc5)oc34)C2)CC1.
What is the InChIKey of [2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is YSPLIFVFFUROIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3S/c26-17-6-4-16(5-7-17)23-28-20-3-1-2-19(22(20)34-23)24(32)31-12-18(13-31)29-8-10-30(11-9-29)25(33)21-14-35-15-27-21/h1-7,14-15,18H,8-13H2.
What are the key properties of [2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 508.00 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 71232161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).