(2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide

C13H17N5O2S — CID 9274391

IUPAC(2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESCOCCNC(=O)[C@H](C)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C13H17N5O2S/c1-10(12(19)14-8-9-20-2)21-13-15-16-17-18(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,19)/t10-/m0/s1
InChIKeyPFXWUMGFRWXEJW-JTQLQIEISA-N
MW307.38 g/mol
LogP0.91
Rot. Bonds7

About (2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide

(2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 9274391) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
PubChem CID9274391
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name(2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESCOCCNC(=O)[C@H](C)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C13H17N5O2S/c1-10(12(19)14-8-9-20-2)21-13-15-16-17-18(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,19)/t10-/m0/s1
InChIKeyPFXWUMGFRWXEJW-JTQLQIEISA-N
XLogP0.91
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(4-methylphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274463
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234344
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
N-tert-butyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51233862
(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 9002573
N-(2-methylbutan-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 134037851
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 9274512
N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 3574174
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654
(2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2586128
(2S)-N-(4-bromophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762355
N-(2-methoxyethyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 51217100

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide (CID 9274391) is (2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide is COCCNC(=O)[C@H](C)Sc1nnnn1-c1ccccc1.
What is the InChIKey of (2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is PFXWUMGFRWXEJW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-10(12(19)14-8-9-20-2)21-13-15-16-17-18(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,19)/t10-/m0/s1.
What are the key properties of (2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
(2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 307.38 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxyethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 9274391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).