(2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide

C20H19ClN6OS — CID 97309347

IUPAC(2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccccc1SCCC#N)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H19ClN6OS/c1-2-17(27-25-19(24-26-27)14-8-10-15(21)11-9-14)20(28)23-16-6-3-4-7-18(16)29-13-5-12-22/h3-4,6-11,17H,2,5,13H2,1H3,(H,23,28)/t17-/m0/s1
InChIKeyOPSXDOJKSIBRNM-KRWDZBQOSA-N
MW426.93 g/mol
LogP4.59
Rot. Bonds8

About (2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide

(2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide (PubChem CID 97309347) has the molecular formula C20H19ClN6OS and a molecular weight of 426.93 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide
PubChem CID97309347
Molecular FormulaC20H19ClN6OS
Molecular Weight426.93 g/mol
Exact Mass426.10
IUPAC Name(2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccccc1SCCC#N)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H19ClN6OS/c1-2-17(27-25-19(24-26-27)14-8-10-15(21)11-9-14)20(28)23-16-6-3-4-7-18(16)29-13-5-12-22/h3-4,6-11,17H,2,5,13H2,1H3,(H,23,28)/t17-/m0/s1
InChIKeyOPSXDOJKSIBRNM-KRWDZBQOSA-N
XLogP4.59
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 42986987
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2,5-dimethylphenyl)butanamide
CID 55433773
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-fluorophenyl)butanamide
CID 55434010
N'-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoyl]benzohydrazide
CID 51246951
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 16567945
3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid
CID 119176861
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide
CID 55978138
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[[2-(methoxymethyl)phenyl]methyl]butanamide
CID 134023226
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[4-(sulfamoylmethyl)phenyl]butanamide
CID 24676066
2-(5-phenyltetrazol-2-yl)butanehydrazide
CID 63573923
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-ethoxypropyl)butanamide
CID 51253386
(2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide
CID 41133349

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide (CID 97309347) is (2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide is CC[C@@H](C(=O)Nc1ccccc1SCCC#N)n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide?
The InChIKey is OPSXDOJKSIBRNM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19ClN6OS/c1-2-17(27-25-19(24-26-27)14-8-10-15(21)11-9-14)20(28)23-16-6-3-4-7-18(16)29-13-5-12-22/h3-4,6-11,17H,2,5,13H2,1H3,(H,23,28)/t17-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide?
(2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide has a molecular weight of 426.93 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(2-cyanoethylsulfanyl)phenyl]butanamide is sourced from PubChem (CID 97309347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).