N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C24H21BrN4OS2 — CID 2338408

IUPACN-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(Br)cc3)cs2)n1
InChIInChI=1S/C24H21BrN4OS2/c1-16-12-17(2)27-23(26-16)31-15-22(30)29(13-18-6-4-3-5-7-18)24-28-21(14-32-24)19-8-10-20(25)11-9-19/h3-12,14H,13,15H2,1-2H3
InChIKeyLTTDQRCZIQUDFA-UHFFFAOYSA-N
MW525.50 g/mol
LogP6.30
Rot. Bonds7

About N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 2338408) has the molecular formula C24H21BrN4OS2 and a molecular weight of 525.50 g/mol. Its IUPAC name is N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID2338408
Molecular FormulaC24H21BrN4OS2
Molecular Weight525.50 g/mol
Exact Mass524.03
IUPAC NameN-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(Br)cc3)cs2)n1
InChIInChI=1S/C24H21BrN4OS2/c1-16-12-17(2)27-23(26-16)31-15-22(30)29(13-18-6-4-3-5-7-18)24-28-21(14-32-24)19-8-10-20(25)11-9-19/h3-12,14H,13,15H2,1-2H3
InChIKeyLTTDQRCZIQUDFA-UHFFFAOYSA-N
XLogP6.30
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2338414
N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide
CID 56500554
N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 3993000
2-(4-acetamidophenyl)sulfanyl-N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 16543501
N-benzyl-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 55869601
N-benzyl-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8729649
N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819169
N-benzyl-2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1175892
N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 25316258
[2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] propanoate
CID 18230833
1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 2238750
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-ethyl-N-phenylacetamide
CID 112781178

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 2338408) is N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(Br)cc3)cs2)n1.
What is the InChIKey of N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is LTTDQRCZIQUDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4OS2/c1-16-12-17(2)27-23(26-16)31-15-22(30)29(13-18-6-4-3-5-7-18)24-28-21(14-32-24)19-8-10-20(25)11-9-19/h3-12,14H,13,15H2,1-2H3.
What are the key properties of N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 525.50 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2338408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).