N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C25H27F2N5O2S2 — CID 126603744

IUPACN-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCN(CCn1c(NC(=O)c2ccc(C(F)F)s2)nc2ccccc21)C(=O)/C(C#N)=C/SCC(C)(C)C
InChIInChI=1S/C25H27F2N5O2S2/c1-25(2,3)15-35-14-16(13-28)23(34)31(4)11-12-32-18-8-6-5-7-17(18)29-24(32)30-22(33)20-10-9-19(36-20)21(26)27/h5-10,14,21H,11-12,15H2,1-4H3,(H,29,30,33)/b16-14+
InChIKeyOLDSDRLXAQWMIQ-JQIJEIRASA-N
MW531.65 g/mol
LogP5.93
Rot. Bonds9

About N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 126603744) has the molecular formula C25H27F2N5O2S2 and a molecular weight of 531.65 g/mol. Its IUPAC name is N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID126603744
Molecular FormulaC25H27F2N5O2S2
Molecular Weight531.65 g/mol
Exact Mass531.16
IUPAC NameN-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCN(CCn1c(NC(=O)c2ccc(C(F)F)s2)nc2ccccc21)C(=O)/C(C#N)=C/SCC(C)(C)C
InChIInChI=1S/C25H27F2N5O2S2/c1-25(2,3)15-35-14-16(13-28)23(34)31(4)11-12-32-18-8-6-5-7-17(18)29-24(32)30-22(33)20-10-9-19(36-20)21(26)27/h5-10,14,21H,11-12,15H2,1-4H3,(H,29,30,33)/b16-14+
InChIKeyOLDSDRLXAQWMIQ-JQIJEIRASA-N
XLogP5.93
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.93
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 126603744) is N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is CN(CCn1c(NC(=O)c2ccc(C(F)F)s2)nc2ccccc21)C(=O)/C(C#N)=C/SCC(C)(C)C.
What is the InChIKey of N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is OLDSDRLXAQWMIQ-JQIJEIRASA-N. The full InChI is InChI=1S/C25H27F2N5O2S2/c1-25(2,3)15-35-14-16(13-28)23(34)31(4)11-12-32-18-8-6-5-7-17(18)29-24(32)30-22(33)20-10-9-19(36-20)21(26)27/h5-10,14,21H,11-12,15H2,1-4H3,(H,29,30,33)/b16-14+.
What are the key properties of N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 531.65 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[(E)-2-cyano-3-(2,2-dimethylpropylsulfanyl)prop-2-enoyl]-methylamino]ethyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 126603744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).