(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide

C16H21N5O2S — CID 40810513

IUPAC(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESCc1ccccc1-n1nnnc1S[C@@H](C)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C16H21N5O2S/c1-11-6-3-4-8-14(11)21-16(18-19-20-21)24-12(2)15(22)17-10-13-7-5-9-23-13/h3-4,6,8,12-13H,5,7,9-10H2,1-2H3,(H,17,22)/t12-,13-/m0/s1
InChIKeyLGFXTYBCGDGILK-STQMWFEESA-N
MW347.44 g/mol
LogP1.75
Rot. Bonds6

About (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide

(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 40810513) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
PubChem CID40810513
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESCc1ccccc1-n1nnnc1S[C@@H](C)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C16H21N5O2S/c1-11-6-3-4-8-14(11)21-16(18-19-20-21)24-12(2)15(22)17-10-13-7-5-9-23-13/h3-4,6,8,12-13H,5,7,9-10H2,1-2H3,(H,17,22)/t12-,13-/m0/s1
InChIKeyLGFXTYBCGDGILK-STQMWFEESA-N
XLogP1.75
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16650668
(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 41134175
(2S)-N-(cyclohexylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40729706
(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40719398
5-amino-1-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442535
N-benzyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640571
(2R)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 25363493
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42051872
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40798897
N-(4-acetylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16508636
(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40858495
(2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 51439041

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 40810513) is (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide is Cc1ccccc1-n1nnnc1S[C@@H](C)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The InChIKey is LGFXTYBCGDGILK-STQMWFEESA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-11-6-3-4-8-14(11)21-16(18-19-20-21)24-12(2)15(22)17-10-13-7-5-9-23-13/h3-4,6,8,12-13H,5,7,9-10H2,1-2H3,(H,17,22)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 347.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 40810513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).