(2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide

C21H25N5O2S — CID 9329282

IUPAC(2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
SMILESCOc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H25N5O2S/c1-13(2)16-7-9-17(10-8-16)22-20(27)15(4)29-21-23-24-25-26(21)18-12-14(3)6-11-19(18)28-5/h6-13,15H,1-5H3,(H,22,27)/t15-/m0/s1
InChIKeyOHTUMWGJVUWUIU-HNNXBMFYSA-N
MW411.53 g/mol
LogP4.22
Rot. Bonds7

About (2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide

(2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 9329282) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
PubChem CID9329282
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
SMILESCOc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H25N5O2S/c1-13(2)16-7-9-17(10-8-16)22-20(27)15(4)29-21-23-24-25-26(21)18-12-14(3)6-11-19(18)28-5/h6-13,15H,1-5H3,(H,22,27)/t15-/m0/s1
InChIKeyOHTUMWGJVUWUIU-HNNXBMFYSA-N
XLogP4.22
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(4-fluorophenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7449265
(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2439020
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9493741
N-cyclopentyl-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 5214277
N-(4-fluorophenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 4802905
(2S)-N-cyclohexyl-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7043334
(2R)-N-(tert-butylcarbamoyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9461709
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7877873
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7877974
(2R)-N-(4-methoxyphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42108956
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877912
(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-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide (CID 9329282) is (2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide is COc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of (2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is OHTUMWGJVUWUIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-13(2)16-7-9-17(10-8-16)22-20(27)15(4)29-21-23-24-25-26(21)18-12-14(3)6-11-19(18)28-5/h6-13,15H,1-5H3,(H,22,27)/t15-/m0/s1.
What are the key properties of (2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide?
(2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 411.53 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 9329282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).