(2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide

C20H22FN5O2S — CID 7459177

IUPAC(2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
SMILESCCOc1ccccc1-n1nnnc1S[C@@H](C)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C20H22FN5O2S/c1-4-28-18-8-6-5-7-17(18)26-20(23-24-25-26)29-14(3)19(27)22-13(2)15-9-11-16(21)12-10-15/h5-14H,4H2,1-3H3,(H,22,27)/t13-,14+/m1/s1
InChIKeyGDOSZLFECFCLCN-KGLIPLIRSA-N
MW415.49 g/mol
LogP3.56
Rot. Bonds8

About (2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide

(2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 7459177) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID7459177
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name(2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
SMILESCCOc1ccccc1-n1nnnc1S[C@@H](C)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C20H22FN5O2S/c1-4-28-18-8-6-5-7-17(18)26-20(23-24-25-26)29-14(3)19(27)22-13(2)15-9-11-16(21)12-10-15/h5-14H,4H2,1-3H3,(H,22,27)/t13-,14+/m1/s1
InChIKeyGDOSZLFECFCLCN-KGLIPLIRSA-N
XLogP3.56
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-carbamoyl-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 4579692
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234640
N-(2-chloro-4-fluorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16537001
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylpropanamide
CID 46642387
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7474142
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43026065
(2R)-N-(3-acetylphenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2613776
(2R)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 26297793
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8693395
(2S)-N-benzhydryl-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40860377
(2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2613940
N'-[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4-fluorobenzohydrazide
CID 16536997

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (CID 7459177) is (2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide is CCOc1ccccc1-n1nnnc1S[C@@H](C)C(=O)N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is GDOSZLFECFCLCN-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-4-28-18-8-6-5-7-17(18)26-20(23-24-25-26)29-14(3)19(27)22-13(2)15-9-11-16(21)12-10-15/h5-14H,4H2,1-3H3,(H,22,27)/t13-,14+/m1/s1.
What are the key properties of (2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
(2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 415.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 7459177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).