(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

C19H20FN5O2S — CID 8693395

IUPAC(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccccc1-n1nnnc1S[C@@H](C)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H20FN5O2S/c1-13(18(26)21-12-11-14-7-9-15(20)10-8-14)28-19-22-23-24-25(19)16-5-3-4-6-17(16)27-2/h3-10,13H,11-12H2,1-2H3,(H,21,26)/t13-/m0/s1
InChIKeyXBDFTXOUJCXBRR-ZDUSSCGKSA-N
MW401.47 g/mol
LogP2.65
Rot. Bonds8

About (2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 8693395) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is (2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID8693395
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccccc1-n1nnnc1S[C@@H](C)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H20FN5O2S/c1-13(18(26)21-12-11-14-7-9-15(20)10-8-14)28-19-22-23-24-25(19)16-5-3-4-6-17(16)27-2/h3-10,13H,11-12H2,1-2H3,(H,21,26)/t13-/m0/s1
InChIKeyXBDFTXOUJCXBRR-ZDUSSCGKSA-N
XLogP2.65
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 55418579
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78761412
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234640
(2S)-N-benzhydryl-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40860377
(2R)-N-(4-methoxyphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42108956
N-[(4-fluorophenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16554838
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 7455398
N-(2-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16650689
(2R)-N-(4-acetylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 26477999
(2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7459177
(2S)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 42497210
N-(2,3-dichlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16535943

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 8693395) is (2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is COc1ccccc1-n1nnnc1S[C@@H](C)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is XBDFTXOUJCXBRR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-13(18(26)21-12-11-14-7-9-15(20)10-8-14)28-19-22-23-24-25(19)16-5-3-4-6-17(16)27-2/h3-10,13H,11-12H2,1-2H3,(H,21,26)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 401.47 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 8693395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).