(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

C21H23N5OS — CID 9306752

IUPAC(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H23N5OS/c1-13-6-4-7-14(2)19(13)26-21(23-24-25-26)28-15(3)20(27)22-18-11-10-16-8-5-9-17(16)12-18/h4,6-7,10-12,15H,5,8-9H2,1-3H3,(H,22,27)/t15-/m0/s1
InChIKeyUFIMTFOIJJSBIJ-HNNXBMFYSA-N
MW393.52 g/mol
LogP3.89
Rot. Bonds5

About (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 9306752) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID9306752
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H23N5OS/c1-13-6-4-7-14(2)19(13)26-21(23-24-25-26)28-15(3)20(27)22-18-11-10-16-8-5-9-17(16)12-18/h4,6-7,10-12,15H,5,8-9H2,1-3H3,(H,22,27)/t15-/m0/s1
InChIKeyUFIMTFOIJJSBIJ-HNNXBMFYSA-N
XLogP3.89
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7660959
N-(3-cyanophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51184709
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7532959
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7660990
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9452665
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 51184636
N-(3-chlorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16508638
(2S)-N-(3-fluoro-4-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9462531
(2S)-N-(cyclohexylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40729706
(2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7660981
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8725665
(2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8916727

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 9306752) is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is UFIMTFOIJJSBIJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-13-6-4-7-14(2)19(13)26-21(23-24-25-26)28-15(3)20(27)22-18-11-10-16-8-5-9-17(16)12-18/h4,6-7,10-12,15H,5,8-9H2,1-3H3,(H,22,27)/t15-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 393.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 9306752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).