(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide

C22H34N4O3S — CID 86904301

IUPAC(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NC2CCN(CCS(C)(=O)=O)CC2)c(C)n1CC(C)C
InChIInChI=1S/C22H34N4O3S/c1-16(2)15-26-17(3)12-19(18(26)4)13-20(14-23)22(27)24-21-6-8-25(9-7-21)10-11-30(5,28)29/h12-13,16,21H,6-11,15H2,1-5H3,(H,24,27)/b20-13-
InChIKeyYRNJCZGRIZHLBU-MOSHPQCFSA-N
MW434.61 g/mol
LogP2.29
Rot. Bonds8

About (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide

(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide (PubChem CID 86904301) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide
PubChem CID86904301
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC Name(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NC2CCN(CCS(C)(=O)=O)CC2)c(C)n1CC(C)C
InChIInChI=1S/C22H34N4O3S/c1-16(2)15-26-17(3)12-19(18(26)4)13-20(14-23)22(27)24-21-6-8-25(9-7-21)10-11-30(5,28)29/h12-13,16,21H,6-11,15H2,1-5H3,(H,24,27)/b20-13-
InChIKeyYRNJCZGRIZHLBU-MOSHPQCFSA-N
XLogP2.29
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 52.29
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

2-[[(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 26905688
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111470987
4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-N-cyclohexylpiperidine-1-carboxamide
CID 134008184
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55360768
(E)-2-cyano-N-cyclohexyl-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78774529
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide
CID 91942558
4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 55557624
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N,N-diethylprop-2-enamide
CID 76857999
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2652712
2-cyano-N-(1-cyclopropylethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 102603928
(E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile
CID 134058147
3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86961205

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide (CID 86904301) is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)NC2CCN(CCS(C)(=O)=O)CC2)c(C)n1CC(C)C.
What is the InChIKey of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide?
The InChIKey is YRNJCZGRIZHLBU-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-16(2)15-26-17(3)12-19(18(26)4)13-20(14-23)22(27)24-21-6-8-25(9-7-21)10-11-30(5,28)29/h12-13,16,21H,6-11,15H2,1-5H3,(H,24,27)/b20-13-.
What are the key properties of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide?
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide has a molecular weight of 434.61 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 86904301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).