2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C21H27N5O2S — CID 76857706

IUPAC2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2nnc(CC(C)C)s2)c(C)n1CC1CCCO1
InChIInChI=1S/C21H27N5O2S/c1-13(2)8-19-24-25-21(29-19)23-20(27)17(11-22)10-16-9-14(3)26(15(16)4)12-18-6-5-7-28-18/h9-10,13,18H,5-8,12H2,1-4H3,(H,23,25,27)
InChIKeyZYKWIJCDVNUXNB-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.88
Rot. Bonds7

About 2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 76857706) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID76857706
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2nnc(CC(C)C)s2)c(C)n1CC1CCCO1
InChIInChI=1S/C21H27N5O2S/c1-13(2)8-19-24-25-21(29-19)23-20(27)17(11-22)10-16-9-14(3)26(15(16)4)12-18-6-5-7-28-18/h9-10,13,18H,5-8,12H2,1-4H3,(H,23,25,27)
InChIKeyZYKWIJCDVNUXNB-UHFFFAOYSA-N
XLogP3.88
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 8762695
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-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 8743569
(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
(E)-N-(4-acetylphenyl)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide
CID 8712796
(E)-2-cyano-N-cyclohexyl-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78774529
(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-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 2416311
(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78773977
oxan-2-ylmethyl (Z)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoate
CID 78769309
(E)-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 94313103
2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 78778845

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 76857706) is 2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2nnc(CC(C)C)s2)c(C)n1CC1CCCO1.
What is the InChIKey of 2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is ZYKWIJCDVNUXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-13(2)8-19-24-25-21(29-19)23-20(27)17(11-22)10-16-9-14(3)26(15(16)4)12-18-6-5-7-28-18/h9-10,13,18H,5-8,12H2,1-4H3,(H,23,25,27).
What are the key properties of 2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 413.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 76857706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).