5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole

C17H22BrN3O3S2 — CID 91455838

IUPAC5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole
SMILESCC(C)Oc1ccc(S(C)(=O)=O)c(N2CCN(c3ncc(Br)s3)CC2)c1
InChIInChI=1S/C17H22BrN3O3S2/c1-12(2)24-13-4-5-15(26(3,22)23)14(10-13)20-6-8-21(9-7-20)17-19-11-16(18)25-17/h4-5,10-12H,6-9H2,1-3H3
InChIKeyDUPPLHIAZGOVTC-UHFFFAOYSA-N
MW460.42 g/mol
LogP3.42
Rot. Bonds5

About 5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole

5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole (PubChem CID 91455838) has the molecular formula C17H22BrN3O3S2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole
PubChem CID91455838
Molecular FormulaC17H22BrN3O3S2
Molecular Weight460.42 g/mol
Exact Mass459.03
IUPAC Name5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole
SMILESCC(C)Oc1ccc(S(C)(=O)=O)c(N2CCN(c3ncc(Br)s3)CC2)c1
InChIInChI=1S/C17H22BrN3O3S2/c1-12(2)24-13-4-5-15(26(3,22)23)14(10-13)20-6-8-21(9-7-20)17-19-11-16(18)25-17/h4-5,10-12H,6-9H2,1-3H3
InChIKeyDUPPLHIAZGOVTC-UHFFFAOYSA-N
XLogP3.42
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole (CID 91455838) is 5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole is CC(C)Oc1ccc(S(C)(=O)=O)c(N2CCN(c3ncc(Br)s3)CC2)c1.
What is the InChIKey of 5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole?
The InChIKey is DUPPLHIAZGOVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3S2/c1-12(2)24-13-4-5-15(26(3,22)23)14(10-13)20-6-8-21(9-7-20)17-19-11-16(18)25-17/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of 5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole?
5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole has a molecular weight of 460.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2-methylsulfonyl-5-propan-2-yloxyphenyl)piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 91455838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).