N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

C31H34N8O3S — CID 134447421

IUPACN-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCC(C)(/C=C(/C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2ccccc21)N1CCOCC1
InChIInChI=1S/C31H34N8O3S/c1-31(2,37-12-14-42-15-13-37)16-21(17-32)29(41)38-11-5-6-23(38)20-39-25-8-4-3-7-24(25)35-30(39)36-28(40)27-10-9-26(43-27)22-18-33-34-19-22/h3-4,7-10,16,18-19,23H,5-6,11-15,20H2,1-2H3,(H,33,34)(H,35,36,40)/b21-16-
InChIKeyYODTUJOVIRISGE-PGMHBOJBSA-N
MW598.73 g/mol
LogP4.29
Rot. Bonds8

About N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 134447421) has the molecular formula C31H34N8O3S and a molecular weight of 598.73 g/mol. Its IUPAC name is N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID134447421
Molecular FormulaC31H34N8O3S
Molecular Weight598.73 g/mol
Exact Mass598.25
IUPAC NameN-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCC(C)(/C=C(/C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2ccccc21)N1CCOCC1
InChIInChI=1S/C31H34N8O3S/c1-31(2,37-12-14-42-15-13-37)16-21(17-32)29(41)38-11-5-6-23(38)20-39-25-8-4-3-7-24(25)35-30(39)36-28(40)27-10-9-26(43-27)22-18-33-34-19-22/h3-4,7-10,16,18-19,23H,5-6,11-15,20H2,1-2H3,(H,33,34)(H,35,36,40)/b21-16-
InChIKeyYODTUJOVIRISGE-PGMHBOJBSA-N
XLogP4.29
TPSA132.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 134447421) is N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is CC(C)(/C=C(/C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2ccccc21)N1CCOCC1.
What is the InChIKey of N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is YODTUJOVIRISGE-PGMHBOJBSA-N. The full InChI is InChI=1S/C31H34N8O3S/c1-31(2,37-12-14-42-15-13-37)16-21(17-32)29(41)38-11-5-6-23(38)20-39-25-8-4-3-7-24(25)35-30(39)36-28(40)27-10-9-26(43-27)22-18-33-34-19-22/h3-4,7-10,16,18-19,23H,5-6,11-15,20H2,1-2H3,(H,33,34)(H,35,36,40)/b21-16-.
What are the key properties of N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 598.73 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[(Z)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 134447421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).