2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C21H21N5OS — CID 171333067

IUPAC2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C21H21N5OS/c1-4-6-19-24-25-21(28-19)23-20(27)16(13-22)12-17-7-5-10-26(17)18-9-8-14(2)15(3)11-18/h5,7-12H,4,6H2,1-3H3,(H,23,25,27)
InChIKeyYBXIPXYYXMQZLV-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.44
Rot. Bonds6

About 2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171333067) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID171333067
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C21H21N5OS/c1-4-6-19-24-25-21(28-19)23-20(27)16(13-22)12-17-7-5-10-26(17)18-9-8-14(2)15(3)11-18/h5,7-12H,4,6H2,1-3H3,(H,23,25,27)
InChIKeyYBXIPXYYXMQZLV-UHFFFAOYSA-N
XLogP4.44
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.44
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

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-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170914833
2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 171333062
2-cyano-3-[1-(4-methylphenyl)pyrrol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333163
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-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[1-(4-methylphenyl)pyrrol-2-yl]prop-2-enamide
CID 170915081
(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
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 171333094
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 170915003
(Z)-2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916819
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 171333095
(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-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171333067) is 2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc(C)c(C)c2)s1.
What is the InChIKey of 2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is YBXIPXYYXMQZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-4-6-19-24-25-21(28-19)23-20(27)16(13-22)12-17-7-5-10-26(17)18-9-8-14(2)15(3)11-18/h5,7-12H,4,6H2,1-3H3,(H,23,25,27).
What are the key properties of 2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 391.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171333067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).