(E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide

C16H18N4OS — CID 9030970

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC(C)C)c(C)n1-c1nccs1
InChIInChI=1S/C16H18N4OS/c1-10(2)19-15(21)14(9-17)8-13-7-11(3)20(12(13)4)16-18-5-6-22-16/h5-8,10H,1-4H3,(H,19,21)/b14-8+
InChIKeyJUXZWTPGYMLPDX-RIYZIHGNSA-N
MW314.41 g/mol
LogP2.98
Rot. Bonds4

About (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide

(E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide (PubChem CID 9030970) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
PubChem CID9030970
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC(C)C)c(C)n1-c1nccs1
InChIInChI=1S/C16H18N4OS/c1-10(2)19-15(21)14(9-17)8-13-7-11(3)20(12(13)4)16-18-5-6-22-16/h5-8,10H,1-4H3,(H,19,21)/b14-8+
InChIKeyJUXZWTPGYMLPDX-RIYZIHGNSA-N
XLogP2.98
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 9032932
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide
CID 9030672
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438
2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
CID 2890948
2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 76862557
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
CID 32955139
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
N'-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]oxamide
CID 9212293
2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 4001492
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 4012103
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913286

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide (CID 9030970) is (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NC(C)C)c(C)n1-c1nccs1.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide?
The InChIKey is JUXZWTPGYMLPDX-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10(2)19-15(21)14(9-17)8-13-7-11(3)20(12(13)4)16-18-5-6-22-16/h5-8,10H,1-4H3,(H,19,21)/b14-8+.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide?
(E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide has a molecular weight of 314.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 9030970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).