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

C18H16N6O2S — CID 2618684

IUPAC(2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C18H16N6O2S/c1-12(17(25)20-16-6-4-3-5-13(16)11-19)27-18-21-22-23-24(18)14-7-9-15(26-2)10-8-14/h3-10,12H,1-2H3,(H,20,25)/t12-/m0/s1
InChIKeyLOFZEJWGFIJLGH-LBPRGKRZSA-N
MW380.43 g/mol
LogP2.66
Rot. Bonds6

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

(2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 2618684) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is (2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID2618684
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name(2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C18H16N6O2S/c1-12(17(25)20-16-6-4-3-5-13(16)11-19)27-18-21-22-23-24(18)14-7-9-15(26-2)10-8-14/h3-10,12H,1-2H3,(H,20,25)/t12-/m0/s1
InChIKeyLOFZEJWGFIJLGH-LBPRGKRZSA-N
XLogP2.66
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-cyanophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 43029466
(2S)-N-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464745
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 8859071
N-(2-cyanophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781824
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 18289109
(2S)-N-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464728
(2R)-N-(2,5-dichlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2618637
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 16569702
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide
CID 9381473
(2S)-N-benzhydryl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40941826
(2S)-1-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7863785

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 2618684) is (2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is COc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2ccccc2C#N)cc1.
What is the InChIKey of (2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is LOFZEJWGFIJLGH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-12(17(25)20-16-6-4-3-5-13(16)11-19)27-18-21-22-23-24(18)14-7-9-15(26-2)10-8-14/h3-10,12H,1-2H3,(H,20,25)/t12-/m0/s1.
What are the key properties of (2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 380.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 2618684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).