3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one

C25H23BrN2O3S — CID 23820641

IUPAC3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCc1sc(C2CCN(C(=O)CC3OC(=O)c4ccccc43)CC2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C25H23BrN2O3S/c1-15-23(16-6-8-18(26)9-7-16)27-24(32-15)17-10-12-28(13-11-17)22(29)14-21-19-4-2-3-5-20(19)25(30)31-21/h2-9,17,21H,10-14H2,1H3
InChIKeyXFHGNWKFDMVOCQ-UHFFFAOYSA-N
MW511.44 g/mol
LogP5.89
Rot. Bonds4

About 3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one

3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 23820641) has the molecular formula C25H23BrN2O3S and a molecular weight of 511.44 g/mol. Its IUPAC name is 3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID23820641
Molecular FormulaC25H23BrN2O3S
Molecular Weight511.44 g/mol
Exact Mass510.06
IUPAC Name3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCc1sc(C2CCN(C(=O)CC3OC(=O)c4ccccc43)CC2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C25H23BrN2O3S/c1-15-23(16-6-8-18(26)9-7-16)27-24(32-15)17-10-12-28(13-11-17)22(29)14-21-19-4-2-3-5-20(19)25(30)31-21/h2-9,17,21H,10-14H2,1H3
InChIKeyXFHGNWKFDMVOCQ-UHFFFAOYSA-N
XLogP5.89
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.44
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (CID 23820641) is 3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one is Cc1sc(C2CCN(C(=O)CC3OC(=O)c4ccccc43)CC2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is XFHGNWKFDMVOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O3S/c1-15-23(16-6-8-18(26)9-7-16)27-24(32-15)17-10-12-28(13-11-17)22(29)14-21-19-4-2-3-5-20(19)25(30)31-21/h2-9,17,21H,10-14H2,1H3.
What are the key properties of 3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 511.44 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 23820641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).