N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide

C22H21BrN6OS — CID 112796818

IUPACN-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCC(=O)N(c1nc(Cn2nnc(-c3ccc(Br)cc3)n2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H21BrN6OS/c1-13-9-14(2)20(15(3)10-13)29(16(4)30)22-24-19(12-31-22)11-28-26-21(25-27-28)17-5-7-18(23)8-6-17/h5-10,12H,11H2,1-4H3
InChIKeyRAGBJGVUZVHHTO-UHFFFAOYSA-N
MW497.42 g/mol
LogP5.22
Rot. Bonds5

About N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide

N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 112796818) has the molecular formula C22H21BrN6OS and a molecular weight of 497.42 g/mol. Its IUPAC name is N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID112796818
Molecular FormulaC22H21BrN6OS
Molecular Weight497.42 g/mol
Exact Mass496.07
IUPAC NameN-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCC(=O)N(c1nc(Cn2nnc(-c3ccc(Br)cc3)n2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H21BrN6OS/c1-13-9-14(2)20(15(3)10-13)29(16(4)30)22-24-19(12-31-22)11-28-26-21(25-27-28)17-5-7-18(23)8-6-17/h5-10,12H,11H2,1-4H3
InChIKeyRAGBJGVUZVHHTO-UHFFFAOYSA-N
XLogP5.22
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 38954090
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyltetrazol-2-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 38846667
N-[4-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 24616995
2-[[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methylamino]-N-methylacetamide
CID 8772344
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 38861852
N-[4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8907868
N-(2,6-dimethylphenyl)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]acetamide
CID 16768974
(3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide
CID 8543369
N-[4-[[4-(4-fluorobenzoyl)phenoxy]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 43023463
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837823
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 112796818) is N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide is CC(=O)N(c1nc(Cn2nnc(-c3ccc(Br)cc3)n2)cs1)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is RAGBJGVUZVHHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6OS/c1-13-9-14(2)20(15(3)10-13)29(16(4)30)22-24-19(12-31-22)11-28-26-21(25-27-28)17-5-7-18(23)8-6-17/h5-10,12H,11H2,1-4H3.
What are the key properties of N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide?
N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 497.42 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 112796818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).