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

C20H23N5O2S — CID 9002642

IUPAC(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)[C@H](C)Sc1nnnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C20H23N5O2S/c1-13-9-14(2)11-17(10-13)25-20(22-23-24-25)28-15(3)19(26)21-12-16-7-5-6-8-18(16)27-4/h5-11,15H,12H2,1-4H3,(H,21,26)/t15-/m0/s1
InChIKeySNLHFUYPHYGYAM-HNNXBMFYSA-N
MW397.50 g/mol
LogP3.08
Rot. Bonds7

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

(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 9002642) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID9002642
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)[C@H](C)Sc1nnnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C20H23N5O2S/c1-13-9-14(2)11-17(10-13)25-20(22-23-24-25)28-15(3)19(26)21-12-16-7-5-6-8-18(16)27-4/h5-11,15H,12H2,1-4H3,(H,21,26)/t15-/m0/s1
InChIKeySNLHFUYPHYGYAM-HNNXBMFYSA-N
XLogP3.08
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 9002573
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 55418579
(2S)-N-[(4-methylphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274463
N-[(2-methoxyphenyl)methyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46677166
N-[(4-methylphenyl)methyl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234847
N-[(2-methoxyphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014941
N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide
CID 9066432
(2S)-N-[(4-methoxyphenyl)methyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8684400
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 8828725
(2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274391
(2R)-N-(4-acetamidophenyl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8827394
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 8682781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide (CID 9002642) is (2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)[C@H](C)Sc1nnnn1-c1cc(C)cc(C)c1.
What is the InChIKey of (2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is SNLHFUYPHYGYAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-13-9-14(2)11-17(10-13)25-20(22-23-24-25)28-15(3)19(26)21-12-16-7-5-6-8-18(16)27-4/h5-11,15H,12H2,1-4H3,(H,21,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide?
(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 397.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 9002642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).