(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide

C16H18N4OS — CID 6212956

IUPAC(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2nccs2)c1C
InChIInChI=1S/C16H18N4OS/c1-4-6-20-11(2)8-13(12(20)3)9-14(10-17)15(21)19-16-18-5-7-22-16/h5,7-9H,4,6H2,1-3H3,(H,18,19,21)/b14-9+
InChIKeyLVQDKLHPKUQSCO-NTEUORMPSA-N
MW314.41 g/mol
LogP3.52
Rot. Bonds5

About (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 6212956) 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-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID6212956
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2nccs2)c1C
InChIInChI=1S/C16H18N4OS/c1-4-6-20-11(2)8-13(12(20)3)9-14(10-17)15(21)19-16-18-5-7-22-16/h5,7-9H,4,6H2,1-3H3,(H,18,19,21)/b14-9+
InChIKeyLVQDKLHPKUQSCO-NTEUORMPSA-N
XLogP3.52
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.52
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

(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913286
(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
(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 31509547
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 16547673
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 16545592
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide
CID 78772891
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413
(E)-2-cyano-N-(2,5-difluorophenyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 26360466
(E)-N-(2-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7926639
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 16551397
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 46797535

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 6212956) is (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-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-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide is CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2nccs2)c1C.
What is the InChIKey of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is LVQDKLHPKUQSCO-NTEUORMPSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-4-6-20-11(2)8-13(12(20)3)9-14(10-17)15(21)19-16-18-5-7-22-16/h5,7-9H,4,6H2,1-3H3,(H,18,19,21)/b14-9+.
What are the key properties of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 314.41 g/mol, XLogP of 3.52, 5 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-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 6212956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).