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

C18H18FN5O2S — CID 7474143

IUPAC(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C18H18FN5O2S/c1-11(13-3-5-14(19)6-4-13)20-17(26)12(2)27-18-21-22-23-24(18)15-7-9-16(25)10-8-15/h3-12,25H,1-2H3,(H,20,26)/t11-,12-/m0/s1
InChIKeyWTWXQKNVLXYRDQ-RYUDHWBXSA-N
MW387.44 g/mol
LogP2.87
Rot. Bonds6

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

(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 7474143) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID7474143
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C18H18FN5O2S/c1-11(13-3-5-14(19)6-4-13)20-17(26)12(2)27-18-21-22-23-24(18)15-7-9-16(25)10-8-15/h3-12,25H,1-2H3,(H,20,26)/t11-,12-/m0/s1
InChIKeyWTWXQKNVLXYRDQ-RYUDHWBXSA-N
XLogP2.87
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 7474143) is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide is C[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is WTWXQKNVLXYRDQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-11(13-3-5-14(19)6-4-13)20-17(26)12(2)27-18-21-22-23-24(18)15-7-9-16(25)10-8-15/h3-12,25H,1-2H3,(H,20,26)/t11-,12-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 387.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 7474143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).