(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide

C23H22N4OS — CID 24675873

IUPAC(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2csc(-c3ccccc3)n2)c(C)n1C1CC1
InChIInChI=1S/C23H22N4OS/c1-15-10-18(16(2)27(15)21-8-9-21)11-19(12-24)22(28)25-13-20-14-29-23(26-20)17-6-4-3-5-7-17/h3-7,10-11,14,21H,8-9,13H2,1-2H3,(H,25,28)/b19-11+
InChIKeyDIGKMSCFZBXVJP-YBFXNURJSA-N
MW402.52 g/mol
LogP4.79
Rot. Bonds6

About (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide

(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide (PubChem CID 24675873) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
PubChem CID24675873
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2csc(-c3ccccc3)n2)c(C)n1C1CC1
InChIInChI=1S/C23H22N4OS/c1-15-10-18(16(2)27(15)21-8-9-21)11-19(12-24)22(28)25-13-20-14-29-23(26-20)17-6-4-3-5-7-17/h3-7,10-11,14,21H,8-9,13H2,1-2H3,(H,25,28)/b19-11+
InChIKeyDIGKMSCFZBXVJP-YBFXNURJSA-N
XLogP4.79
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.79
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

(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 24672047
(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
CID 86904203
2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 2874463
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712665
(2-anilino-2-oxoethyl) (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712795
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]prop-2-enamide
CID 24672653
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2-methylsulfanylethyl)prop-2-enamide
CID 86975352
(E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 43052622
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 29098179
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24671970
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N'-[2-(2-methoxyphenyl)acetyl]prop-2-enehydrazide
CID 86840349

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide (CID 24675873) is (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCc2csc(-c3ccccc3)n2)c(C)n1C1CC1.
What is the InChIKey of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The InChIKey is DIGKMSCFZBXVJP-YBFXNURJSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-15-10-18(16(2)27(15)21-8-9-21)11-19(12-24)22(28)25-13-20-14-29-23(26-20)17-6-4-3-5-7-17/h3-7,10-11,14,21H,8-9,13H2,1-2H3,(H,25,28)/b19-11+.
What are the key properties of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide has a molecular weight of 402.52 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 24675873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).