N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide

C26H23N5OS — CID 23646240

IUPACN-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide
SMILES[H]/N=C(\N)c1ccc2scc(C(CC)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C26H23N5OS/c1-2-19(21-14-33-24-12-7-16(25(27)28)13-20(21)24)26(32)30-17-8-10-18(11-9-17)31-15-29-22-5-3-4-6-23(22)31/h3-15,19H,2H2,1H3,(H3,27,28)(H,30,32)
InChIKeyUBYJNLCXFFBLPT-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.66
Rot. Bonds6

About N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide

N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide (PubChem CID 23646240) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide
PubChem CID23646240
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide
SMILES[H]/N=C(\N)c1ccc2scc(C(CC)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C26H23N5OS/c1-2-19(21-14-33-24-12-7-16(25(27)28)13-20(21)24)26(32)30-17-8-10-18(11-9-17)31-15-29-22-5-3-4-6-23(22)31/h3-15,19H,2H2,1H3,(H3,27,28)(H,30,32)
InChIKeyUBYJNLCXFFBLPT-UHFFFAOYSA-N
XLogP5.66
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide (CID 23646240) is N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide is [H]/N=C(\N)c1ccc2scc(C(CC)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide?
The InChIKey is UBYJNLCXFFBLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-2-19(21-14-33-24-12-7-16(25(27)28)13-20(21)24)26(32)30-17-8-10-18(11-9-17)31-15-29-22-5-3-4-6-23(22)31/h3-15,19H,2H2,1H3,(H3,27,28)(H,30,32).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide?
N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide has a molecular weight of 453.57 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1-benzothiophen-3-yl)butanamide is sourced from PubChem (CID 23646240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).