[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone

C20H18Br2N2OS2 — CID 3723791

IUPAC[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone
SMILESCc1sc(C2CCN(C(=O)c3sccc3Br)CC2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C20H18Br2N2OS2/c1-12-17(13-2-4-15(21)5-3-13)23-19(27-12)14-6-9-24(10-7-14)20(25)18-16(22)8-11-26-18/h2-5,8,11,14H,6-7,9-10H2,1H3
InChIKeyDWSPGSFGZYFEJO-UHFFFAOYSA-N
MW526.32 g/mol
LogP6.72
Rot. Bonds3

About [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone

[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone (PubChem CID 3723791) has the molecular formula C20H18Br2N2OS2 and a molecular weight of 526.32 g/mol. Its IUPAC name is [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone
PubChem CID3723791
Molecular FormulaC20H18Br2N2OS2
Molecular Weight526.32 g/mol
Exact Mass523.92
IUPAC Name[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone
SMILESCc1sc(C2CCN(C(=O)c3sccc3Br)CC2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C20H18Br2N2OS2/c1-12-17(13-2-4-15(21)5-3-13)23-19(27-12)14-6-9-24(10-7-14)20(25)18-16(22)8-11-26-18/h2-5,8,11,14H,6-7,9-10H2,1H3
InChIKeyDWSPGSFGZYFEJO-UHFFFAOYSA-N
XLogP6.72
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.32
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone?
The IUPAC name of [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone (CID 3723791) is [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone.
What is the SMILES notation for [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone?
The canonical SMILES for [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone is Cc1sc(C2CCN(C(=O)c3sccc3Br)CC2)nc1-c1ccc(Br)cc1.
What is the InChIKey of [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone?
The InChIKey is DWSPGSFGZYFEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N2OS2/c1-12-17(13-2-4-15(21)5-3-13)23-19(27-12)14-6-9-24(10-7-14)20(25)18-16(22)8-11-26-18/h2-5,8,11,14H,6-7,9-10H2,1H3.
What are the key properties of [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone?
[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone has a molecular weight of 526.32 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone is sourced from PubChem (CID 3723791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).