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

C21H19BrN6OS — CID 38954090

IUPACN-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(Cn2nnc(-c3ccc(Br)cc3)n2)cs1
InChIInChI=1S/C21H19BrN6OS/c1-13-4-9-19(10-14(13)2)28(15(3)29)21-23-18(12-30-21)11-27-25-20(24-26-27)16-5-7-17(22)8-6-16/h4-10,12H,11H2,1-3H3
InChIKeyUZHMLSMKRIAGQJ-UHFFFAOYSA-N
MW483.40 g/mol
LogP4.91
Rot. Bonds5

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

N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 38954090) has the molecular formula C21H19BrN6OS and a molecular weight of 483.40 g/mol. Its IUPAC name is N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID38954090
Molecular FormulaC21H19BrN6OS
Molecular Weight483.40 g/mol
Exact Mass482.05
IUPAC NameN-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(Cn2nnc(-c3ccc(Br)cc3)n2)cs1
InChIInChI=1S/C21H19BrN6OS/c1-13-4-9-19(10-14(13)2)28(15(3)29)21-23-18(12-30-21)11-27-25-20(24-26-27)16-5-7-17(22)8-6-16/h4-10,12H,11H2,1-3H3
InChIKeyUZHMLSMKRIAGQJ-UHFFFAOYSA-N
XLogP4.91
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide (CID 38954090) is N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide is CC(=O)N(c1ccc(C)c(C)c1)c1nc(Cn2nnc(-c3ccc(Br)cc3)n2)cs1.
What is the InChIKey of N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is UZHMLSMKRIAGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6OS/c1-13-4-9-19(10-14(13)2)28(15(3)29)21-23-18(12-30-21)11-27-25-20(24-26-27)16-5-7-17(22)8-6-16/h4-10,12H,11H2,1-3H3.
What are the key properties of N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?
N-[4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 483.40 g/mol, XLogP of 4.91, 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 38954090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).