N-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C25H22N6O4S — CID 134386677

IUPACN-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESC=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(CO)ccc21
InChIInChI=1S/C25H22N6O4S/c1-15(10-26)24(34)30-8-2-3-17(30)12-31-19-5-4-16(13-32)9-18(19)28-25(31)29-23(33)22-7-6-21(36-22)20-11-27-14-35-20/h4-7,9,11,14,17,32H,1-3,8,12-13H2,(H,28,29,33)/t17-/m1/s1
InChIKeyKWSXJBAFPFZIIJ-QGZVFWFLSA-N
MW502.56 g/mol
LogP3.57
Rot. Bonds7

About N-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 134386677) has the molecular formula C25H22N6O4S and a molecular weight of 502.56 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID134386677
Molecular FormulaC25H22N6O4S
Molecular Weight502.56 g/mol
Exact Mass502.14
IUPAC NameN-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESC=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(CO)ccc21
InChIInChI=1S/C25H22N6O4S/c1-15(10-26)24(34)30-8-2-3-17(30)12-31-19-5-4-16(13-32)9-18(19)28-25(31)29-23(33)22-7-6-21(36-22)20-11-27-14-35-20/h4-7,9,11,14,17,32H,1-3,8,12-13H2,(H,28,29,33)/t17-/m1/s1
InChIKeyKWSXJBAFPFZIIJ-QGZVFWFLSA-N
XLogP3.57
TPSA137.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 53.57
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-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 134386677) is N-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(CO)ccc21.
What is the InChIKey of N-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is KWSXJBAFPFZIIJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22N6O4S/c1-15(10-26)24(34)30-8-2-3-17(30)12-31-19-5-4-16(13-32)9-18(19)28-25(31)29-23(33)22-7-6-21(36-22)20-11-27-14-35-20/h4-7,9,11,14,17,32H,1-3,8,12-13H2,(H,28,29,33)/t17-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 134386677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).