(3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone

C23H22Br2N2O3S — CID 3715935

IUPAC(3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(Br)c(OC)c1C(=O)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C23H22Br2N2O3S/c1-29-19-7-6-17(25)21(30-2)20(19)23(28)27-10-8-14(9-11-27)22-26-18(13-31-22)15-4-3-5-16(24)12-15/h3-7,12-14H,8-11H2,1-2H3
InChIKeyRXJDZRDRNNZYGO-UHFFFAOYSA-N
MW566.32 g/mol
LogP6.37
Rot. Bonds5

About (3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone

(3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 3715935) has the molecular formula C23H22Br2N2O3S and a molecular weight of 566.32 g/mol. Its IUPAC name is (3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
PubChem CID3715935
Molecular FormulaC23H22Br2N2O3S
Molecular Weight566.32 g/mol
Exact Mass563.97
IUPAC Name(3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(Br)c(OC)c1C(=O)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C23H22Br2N2O3S/c1-29-19-7-6-17(25)21(30-2)20(19)23(28)27-10-8-14(9-11-27)22-26-18(13-31-22)15-4-3-5-16(24)12-15/h3-7,12-14H,8-11H2,1-2H3
InChIKeyRXJDZRDRNNZYGO-UHFFFAOYSA-N
XLogP6.37
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.32
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone (CID 3715935) is (3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone is COc1ccc(Br)c(OC)c1C(=O)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1.
What is the InChIKey of (3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is RXJDZRDRNNZYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br2N2O3S/c1-29-19-7-6-17(25)21(30-2)20(19)23(28)27-10-8-14(9-11-27)22-26-18(13-31-22)15-4-3-5-16(24)12-15/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of (3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?
(3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 566.32 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3715935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).