(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide

C19H20N6O2S — CID 7878125

IUPAC(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@@H](Sc1nnnn1-c1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C19H20N6O2S/c1-12-9-10-13(2)15(11-12)25-19(22-23-24-25)28-16(14-7-5-4-6-8-14)17(26)21-18(27)20-3/h4-11,16H,1-3H3,(H2,20,21,26,27)/t16-/m0/s1
InChIKeySEAULHMGQPFDFE-INIZCTEOSA-N
MW396.48 g/mol
LogP2.57
Rot. Bonds5

About (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide

(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide (PubChem CID 7878125) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide
PubChem CID7878125
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@@H](Sc1nnnn1-c1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C19H20N6O2S/c1-12-9-10-13(2)15(11-12)25-19(22-23-24-25)28-16(14-7-5-4-6-8-14)17(26)21-18(27)20-3/h4-11,16H,1-3H3,(H2,20,21,26,27)/t16-/m0/s1
InChIKeySEAULHMGQPFDFE-INIZCTEOSA-N
XLogP2.57
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetyl]propanamide
CID 91565903
(2R)-N-cyclopropyl-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 9036976
(2S)-N-cyclopropyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 9036780
(2R)-N-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 41319947
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877912
(2R)-2-(2,4-dimethylphenyl)sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide
CID 2675662
N-(4-fluorophenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 4802905
N-cyclopropyl-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51210281
(2R)-N-(4-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 2505071
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-diethyl-2-phenylacetamide
CID 17431271
(2S)-N-(4-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 2505068
N-cyclopropyl-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51202919

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide (CID 7878125) is (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide is CNC(=O)NC(=O)[C@@H](Sc1nnnn1-c1cc(C)ccc1C)c1ccccc1.
What is the InChIKey of (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide?
The InChIKey is SEAULHMGQPFDFE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-12-9-10-13(2)15(11-12)25-19(22-23-24-25)28-16(14-7-5-4-6-8-14)17(26)21-18(27)20-3/h4-11,16H,1-3H3,(H2,20,21,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide?
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide has a molecular weight of 396.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide is sourced from PubChem (CID 7878125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).