(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C18H20N4O2S — CID 8762695

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2nccs2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C18H20N4O2S/c1-12-8-14(13(2)22(12)11-16-4-3-6-24-16)9-15(10-19)17(23)21-18-20-5-7-25-18/h5,7-9,16H,3-4,6,11H2,1-2H3,(H,20,21,23)/b15-9+/t16-/m0/s1
InChIKeyKOFRTDHOMZWQDE-LRQZKABGSA-N
MW356.45 g/mol
LogP3.29
Rot. Bonds5

About (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 8762695) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID8762695
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2nccs2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C18H20N4O2S/c1-12-8-14(13(2)22(12)11-16-4-3-6-24-16)9-15(10-19)17(23)21-18-20-5-7-25-18/h5,7-9,16H,3-4,6,11H2,1-2H3,(H,20,21,23)/b15-9+/t16-/m0/s1
InChIKeyKOFRTDHOMZWQDE-LRQZKABGSA-N
XLogP3.29
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.29
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

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CID 76857706
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 8743569
(E)-2-cyano-N-cyclohexyl-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78774529
(E)-N-(4-acetylphenyl)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide
CID 8712796
4-[[(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoyl]amino]benzamide
CID 8884799
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 2416311
2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 78778845
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide
CID 8700940
(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[1-(oxolan-2-yl)ethyl]prop-2-enamide
CID 75362510
(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913286
(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78773977

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 8762695) is (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)Nc2nccs2)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is KOFRTDHOMZWQDE-LRQZKABGSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-12-8-14(13(2)22(12)11-16-4-3-6-24-16)9-15(10-19)17(23)21-18-20-5-7-25-18/h5,7-9,16H,3-4,6,11H2,1-2H3,(H,20,21,23)/b15-9+/t16-/m0/s1.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 356.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 8762695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).