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

C21H21BrN2OS3 — CID 3732677

IUPAC[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone
SMILESCSc1ccc(C(=O)N2CCC(c3nc(-c4ccc(Br)cc4)c(C)s3)CC2)s1
InChIInChI=1S/C21H21BrN2OS3/c1-13-19(14-3-5-16(22)6-4-14)23-20(27-13)15-9-11-24(12-10-15)21(25)17-7-8-18(26-2)28-17/h3-8,15H,9-12H2,1-2H3
InChIKeySCHPSTWQWLKWQV-UHFFFAOYSA-N
MW493.52 g/mol
LogP6.68
Rot. Bonds4

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

[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone (PubChem CID 3732677) has the molecular formula C21H21BrN2OS3 and a molecular weight of 493.52 g/mol. Its IUPAC name is [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone
PubChem CID3732677
Molecular FormulaC21H21BrN2OS3
Molecular Weight493.52 g/mol
Exact Mass492.00
IUPAC Name[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone
SMILESCSc1ccc(C(=O)N2CCC(c3nc(-c4ccc(Br)cc4)c(C)s3)CC2)s1
InChIInChI=1S/C21H21BrN2OS3/c1-13-19(14-3-5-16(22)6-4-14)23-20(27-13)15-9-11-24(12-10-15)21(25)17-7-8-18(26-2)28-17/h3-8,15H,9-12H2,1-2H3
InChIKeySCHPSTWQWLKWQV-UHFFFAOYSA-N
XLogP6.68
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-(5-methylsulfanylthiophen-2-yl)methanone?
The IUPAC name of [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone (CID 3732677) is [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone?
The canonical SMILES for [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone is CSc1ccc(C(=O)N2CCC(c3nc(-c4ccc(Br)cc4)c(C)s3)CC2)s1.
What is the InChIKey of [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone?
The InChIKey is SCHPSTWQWLKWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2OS3/c1-13-19(14-3-5-16(22)6-4-14)23-20(27-13)15-9-11-24(12-10-15)21(25)17-7-8-18(26-2)28-17/h3-8,15H,9-12H2,1-2H3.
What are the key properties of [4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone?
[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone has a molecular weight of 493.52 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(5-methylsulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 3732677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).