[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C21H20N4O3S — CID 16594766

IUPAC[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)s1
InChIInChI=1S/C21H20N4O3S/c1-12-14(3)25(16-8-6-5-7-9-16)20(17(12)10-22)24-18(26)11-28-21(27)19-13(2)23-15(4)29-19/h5-9H,11H2,1-4H3,(H,24,26)
InChIKeyZWNYFHGKEYCALB-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.83
Rot. Bonds5

About [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 16594766) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID16594766
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)s1
InChIInChI=1S/C21H20N4O3S/c1-12-14(3)25(16-8-6-5-7-9-16)20(17(12)10-22)24-18(26)11-28-21(27)19-13(2)23-15(4)29-19/h5-9H,11H2,1-4H3,(H,24,26)
InChIKeyZWNYFHGKEYCALB-UHFFFAOYSA-N
XLogP3.83
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 16594766) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)s1.
What is the InChIKey of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZWNYFHGKEYCALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-12-14(3)25(16-8-6-5-7-9-16)20(17(12)10-22)24-18(26)11-28-21(27)19-13(2)23-15(4)29-19/h5-9H,11H2,1-4H3,(H,24,26).
What are the key properties of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16594766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).