(2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide

C22H19N5O2S — CID 2586128

IUPAC(2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19N5O2S/c1-16(30-22-24-25-26-27(22)18-8-4-2-5-9-18)21(28)23-17-12-14-20(15-13-17)29-19-10-6-3-7-11-19/h2-16H,1H3,(H,23,28)/t16-/m0/s1
InChIKeyCLSHXBDJLJLJMM-INIZCTEOSA-N
MW417.49 g/mol
LogP4.57
Rot. Bonds7

About (2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide

(2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 2586128) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is (2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
PubChem CID2586128
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name(2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19N5O2S/c1-16(30-22-24-25-26-27(22)18-8-4-2-5-9-18)21(28)23-17-12-14-20(15-13-17)29-19-10-6-3-7-11-19/h2-16H,1H3,(H,23,28)/t16-/m0/s1
InChIKeyCLSHXBDJLJLJMM-INIZCTEOSA-N
XLogP4.57
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 3574174
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43025838
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654
(2S)-N-(4-bromophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762355
(2R)-N-naphthalen-2-yl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762411
N-phenyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 18193854
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 18289109
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4898224
(2S)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464587
(2R)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464589
(2S)-N-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464728

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide (CID 2586128) is (2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide is C[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is CLSHXBDJLJLJMM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-16(30-22-24-25-26-27(22)18-8-4-2-5-9-18)21(28)23-17-12-14-20(15-13-17)29-19-10-6-3-7-11-19/h2-16H,1H3,(H,23,28)/t16-/m0/s1.
What are the key properties of (2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
(2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 417.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-phenoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 2586128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).