2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide

C22H17N5OS — CID 171333062

IUPAC2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc3ccccc3c2)s1
InChIInChI=1S/C22H17N5OS/c1-2-20-25-26-22(29-20)24-21(28)17(14-23)13-18-8-5-11-27(18)19-10-9-15-6-3-4-7-16(15)12-19/h3-13H,2H2,1H3,(H,24,26,28)
InChIKeyRSKDXRKKIFXKHO-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.59
Rot. Bonds5

About 2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide

2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide (PubChem CID 171333062) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
PubChem CID171333062
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc3ccccc3c2)s1
InChIInChI=1S/C22H17N5OS/c1-2-20-25-26-22(29-20)24-21(28)17(14-23)13-18-8-5-11-27(18)19-10-9-15-6-3-4-7-16(15)12-19/h3-13H,2H2,1H3,(H,24,26,28)
InChIKeyRSKDXRKKIFXKHO-UHFFFAOYSA-N
XLogP4.59
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333067
3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333069
(Z)-2-cyano-3-(1-naphthalen-2-ylpyrrol-2-yl)-N-phenylprop-2-enamide
CID 21374474
2-cyano-3-[1-(4-methylphenyl)pyrrol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333163
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 170915504
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 21374534
(Z)-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[1-(4-methylphenyl)pyrrol-2-yl]prop-2-enamide
CID 170915081
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 21374478
2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333112
(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170914833
(Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170915394
(Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170915033

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide (CID 171333062) is 2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide is CCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc3ccccc3c2)s1.
What is the InChIKey of 2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide?
The InChIKey is RSKDXRKKIFXKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c1-2-20-25-26-22(29-20)24-21(28)17(14-23)13-18-8-5-11-27(18)19-10-9-15-6-3-4-7-16(15)12-19/h3-13H,2H2,1H3,(H,24,26,28).
What are the key properties of 2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide?
2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide has a molecular weight of 399.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide is sourced from PubChem (CID 171333062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).