2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide

C23H23N5OS — CID 8691771

IUPAC2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N[C@@H](C)c2cccc3ccccc23)c(C)c1
InChIInChI=1S/C23H23N5OS/c1-15-11-12-21(16(2)13-15)28-23(25-26-27-28)30-14-22(29)24-17(3)19-10-6-8-18-7-4-5-9-20(18)19/h4-13,17H,14H2,1-3H3,(H,24,29)/t17-/m0/s1
InChIKeyRIJOVFHJTGJKCJ-KRWDZBQOSA-N
MW417.54 g/mol
LogP4.40
Rot. Bonds6

About 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide (PubChem CID 8691771) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
PubChem CID8691771
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N[C@@H](C)c2cccc3ccccc23)c(C)c1
InChIInChI=1S/C23H23N5OS/c1-15-11-12-21(16(2)13-15)28-23(25-26-27-28)30-14-22(29)24-17(3)19-10-6-8-18-7-4-5-9-20(18)19/h4-13,17H,14H2,1-3H3,(H,24,29)/t17-/m0/s1
InChIKeyRIJOVFHJTGJKCJ-KRWDZBQOSA-N
XLogP4.40
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-naphthalen-1-ylethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 46797235
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7647417
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45336752
3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
CID 1291544
N'-[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 2485464
N-[(1R)-1-(1-adamantyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7674344
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 46608257
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 55402478
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 3626261
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16509717
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-ethylacetamide
CID 8691768
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7646493

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide (CID 8691771) is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide is Cc1ccc(-n2nnnc2SCC(=O)N[C@@H](C)c2cccc3ccccc23)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?
The InChIKey is RIJOVFHJTGJKCJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-15-11-12-21(16(2)13-15)28-23(25-26-27-28)30-14-22(29)24-17(3)19-10-6-8-18-7-4-5-9-20(18)19/h4-13,17H,14H2,1-3H3,(H,24,29)/t17-/m0/s1.
What are the key properties of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide has a molecular weight of 417.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide is sourced from PubChem (CID 8691771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).