(2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide

C21H22N6OS — CID 9267593

IUPAC(2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide
SMILESCCCCc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H22N6OS/c1-3-4-6-16-9-11-19(12-10-16)27-21(24-25-26-27)29-15(2)20(28)23-18-8-5-7-17(13-18)14-22/h5,7-13,15H,3-4,6H2,1-2H3,(H,23,28)/t15-/m1/s1
InChIKeySXYQHLGLYRFNBT-OAHLLOKOSA-N
MW406.52 g/mol
LogP4.00
Rot. Bonds8

About (2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide

(2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide (PubChem CID 9267593) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is (2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide
PubChem CID9267593
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name(2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide
SMILESCCCCc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H22N6OS/c1-3-4-6-16-9-11-19(12-10-16)27-21(24-25-26-27)29-15(2)20(28)23-18-8-5-7-17(13-18)14-22/h5,7-13,15H,3-4,6H2,1-2H3,(H,23,28)/t15-/m1/s1
InChIKeySXYQHLGLYRFNBT-OAHLLOKOSA-N
XLogP4.00
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyanophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51184709
N-(3-cyanophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 46648435
(2R)-N-(4-cyanophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9407792
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 46572602
(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7474082
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-cyanophenyl)propanamide
CID 8859328
(2S)-N-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464728
(2S)-N-(3-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7473969
N-(3-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 46619617
(2R)-N-(3-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8997445
N-phenyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 18193854

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide?
The IUPAC name of (2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide (CID 9267593) is (2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for (2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide?
The canonical SMILES for (2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide is CCCCc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of (2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide?
The InChIKey is SXYQHLGLYRFNBT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-3-4-6-16-9-11-19(12-10-16)27-21(24-25-26-27)29-15(2)20(28)23-18-8-5-7-17(13-18)14-22/h5,7-13,15H,3-4,6H2,1-2H3,(H,23,28)/t15-/m1/s1.
What are the key properties of (2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide?
(2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide has a molecular weight of 406.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 9267593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).