2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

C21H20N6OS2 — CID 56568359

IUPAC2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)NC(c1ccccc1)c1nccs1
InChIInChI=1S/C21H20N6OS2/c1-14-7-6-8-15(2)19(14)27-21(24-25-26-27)30-13-17(28)23-18(20-22-11-12-29-20)16-9-4-3-5-10-16/h3-12,18H,13H2,1-2H3,(H,23,28)
InChIKeyLVIOBZCSZMPTAM-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.73
Rot. Bonds7

About 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 56568359) has the molecular formula C21H20N6OS2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
PubChem CID56568359
Molecular FormulaC21H20N6OS2
Molecular Weight436.57 g/mol
Exact Mass436.11
IUPAC Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)NC(c1ccccc1)c1nccs1
InChIInChI=1S/C21H20N6OS2/c1-14-7-6-8-15(2)19(14)27-21(24-25-26-27)30-13-17(28)23-18(20-22-11-12-29-20)16-9-4-3-5-10-16/h3-12,18H,13H2,1-2H3,(H,23,28)
InChIKeyLVIOBZCSZMPTAM-UHFFFAOYSA-N
XLogP3.73
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56529030
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56523602
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8916888
N-[phenyl(1,3-thiazol-2-yl)methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 56523166
N-[(1S)-1-cyclopropylethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917176
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7533110
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56568392
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7647417
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56529662
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56540997

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (CID 56568359) is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is Cc1cccc(C)c1-n1nnnc1SCC(=O)NC(c1ccccc1)c1nccs1.
What is the InChIKey of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The InChIKey is LVIOBZCSZMPTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS2/c1-14-7-6-8-15(2)19(14)27-21(24-25-26-27)30-13-17(28)23-18(20-22-11-12-29-20)16-9-4-3-5-10-16/h3-12,18H,13H2,1-2H3,(H,23,28).
What are the key properties of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 436.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 56568359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).