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

C22H27N5OS — CID 8799309

IUPAC(2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
SMILESCCC[C@@H](NC(=O)[C@H](C)Sc1nnnn1-c1cccc(C)c1C)c1ccccc1
InChIInChI=1S/C22H27N5OS/c1-5-10-19(18-12-7-6-8-13-18)23-21(28)17(4)29-22-24-25-26-27(22)20-14-9-11-15(2)16(20)3/h6-9,11-14,17,19H,5,10H2,1-4H3,(H,23,28)/t17-,19+/m0/s1
InChIKeyAIYYYUQWAJWYFK-PKOBYXMFSA-N
MW409.56 g/mol
LogP4.42
Rot. Bonds8

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

(2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide (PubChem CID 8799309) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is (2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
PubChem CID8799309
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name(2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
SMILESCCC[C@@H](NC(=O)[C@H](C)Sc1nnnn1-c1cccc(C)c1C)c1ccccc1
InChIInChI=1S/C22H27N5OS/c1-5-10-19(18-12-7-6-8-13-18)23-21(28)17(4)29-22-24-25-26-27(22)20-14-9-11-15(2)16(20)3/h6-9,11-14,17,19H,5,10H2,1-4H3,(H,23,28)/t17-,19+/m0/s1
InChIKeyAIYYYUQWAJWYFK-PKOBYXMFSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-phenylbutyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51183645
(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 40751028
(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9488023
1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8798481
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8798833
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 8797973
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 8797844
(2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42497225
(2R)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42497224
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 51184636
N-(2,4-dimethylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51236439
N-(2,5-dimethylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 46630197

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide (CID 8799309) is (2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide is CCC[C@@H](NC(=O)[C@H](C)Sc1nnnn1-c1cccc(C)c1C)c1ccccc1.
What is the InChIKey of (2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide?
The InChIKey is AIYYYUQWAJWYFK-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-5-10-19(18-12-7-6-8-13-18)23-21(28)17(4)29-22-24-25-26-27(22)20-14-9-11-15(2)16(20)3/h6-9,11-14,17,19H,5,10H2,1-4H3,(H,23,28)/t17-,19+/m0/s1.
What are the key properties of (2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide?
(2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide has a molecular weight of 409.56 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide is sourced from PubChem (CID 8799309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).