5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide

C26H25F2N5O3S — CID 126737403

IUPAC5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C26H25F2N5O3S/c1-32(2)12-4-7-23(35)29-17-5-3-6-18(14-17)33-20-9-8-16(15-34)13-19(20)30-26(33)31-25(36)22-11-10-21(37-22)24(27)28/h3-11,13-14,24,34H,12,15H2,1-2H3,(H,29,35)(H,30,31,36)/b7-4+
InChIKeyKOJDBQGALVKCAC-QPJJXVBHSA-N
MW525.58 g/mol
LogP4.83
Rot. Bonds9

About 5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 126737403) has the molecular formula C26H25F2N5O3S and a molecular weight of 525.58 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID126737403
Molecular FormulaC26H25F2N5O3S
Molecular Weight525.58 g/mol
Exact Mass525.16
IUPAC Name5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C26H25F2N5O3S/c1-32(2)12-4-7-23(35)29-17-5-3-6-18(14-17)33-20-9-8-16(15-34)13-19(20)30-26(33)31-25(36)22-11-10-21(37-22)24(27)28/h3-11,13-14,24,34H,12,15H2,1-2H3,(H,29,35)(H,30,31,36)/b7-4+
InChIKeyKOJDBQGALVKCAC-QPJJXVBHSA-N
XLogP4.83
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 126737403) is 5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide is CN(C)C/C=C/C(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1.
What is the InChIKey of 5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is KOJDBQGALVKCAC-QPJJXVBHSA-N. The full InChI is InChI=1S/C26H25F2N5O3S/c1-32(2)12-4-7-23(35)29-17-5-3-6-18(14-17)33-20-9-8-16(15-34)13-19(20)30-26(33)31-25(36)22-11-10-21(37-22)24(27)28/h3-11,13-14,24,34H,12,15H2,1-2H3,(H,29,35)(H,30,31,36)/b7-4+.
What are the key properties of 5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126737403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).