2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

C22H27N5OS — CID 8798833

IUPAC2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)N[C@@H](CC(C)C)c2ccccc2)c1C
InChIInChI=1S/C22H27N5OS/c1-15(2)13-19(18-10-6-5-7-11-18)23-21(28)14-29-22-24-25-26-27(22)20-12-8-9-16(3)17(20)4/h5-12,15,19H,13-14H2,1-4H3,(H,23,28)/t19-/m0/s1
InChIKeyHHOOBAGJEZFMIP-IBGZPJMESA-N
MW409.56 g/mol
LogP4.27
Rot. Bonds8

About 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 8798833) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
PubChem CID8798833
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)N[C@@H](CC(C)C)c2ccccc2)c1C
InChIInChI=1S/C22H27N5OS/c1-15(2)13-19(18-10-6-5-7-11-18)23-21(28)14-29-22-24-25-26-27(22)20-12-8-9-16(3)17(20)4/h5-12,15,19H,13-14H2,1-4H3,(H,23,28)/t19-/m0/s1
InChIKeyHHOOBAGJEZFMIP-IBGZPJMESA-N
XLogP4.27
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7647417
(2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 8799309
N-benzhydryl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 26643650
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 51560897
N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26644104
N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60564225
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8538530
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 55402478
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8798935
1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8798481
N-(1,2-diphenylethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 46813778

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (CID 8798833) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is Cc1cccc(-n2nnnc2SCC(=O)N[C@@H](CC(C)C)c2ccccc2)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is HHOOBAGJEZFMIP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5OS/c1-15(2)13-19(18-10-6-5-7-11-18)23-21(28)14-29-22-24-25-26-27(22)20-12-8-9-16(3)17(20)4/h5-12,15,19H,13-14H2,1-4H3,(H,23,28)/t19-/m0/s1.
What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 409.56 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 8798833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).