7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide

C26H35N3OS — CID 22633552

IUPAC7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C26H35N3OS/c1-18(2)20-12-11-13-21(19(3)4)25(20)29-24(30)16-7-5-6-10-17-31-26-27-22-14-8-9-15-23(22)28-26/h8-9,11-15,18-19H,5-7,10,16-17H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyFAWWPUVRWDMKRA-UHFFFAOYSA-N
MW437.65 g/mol
LogP7.49
Rot. Bonds11

About 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide

7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide (PubChem CID 22633552) has the molecular formula C26H35N3OS and a molecular weight of 437.65 g/mol. Its IUPAC name is 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide.

Molecular Properties

Compound Name7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide
PubChem CID22633552
Molecular FormulaC26H35N3OS
Molecular Weight437.65 g/mol
Exact Mass437.25
IUPAC Name7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C26H35N3OS/c1-18(2)20-12-11-13-21(19(3)4)25(20)29-24(30)16-7-5-6-10-17-31-26-27-22-14-8-9-15-23(22)28-26/h8-9,11-15,18-19H,5-7,10,16-17H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyFAWWPUVRWDMKRA-UHFFFAOYSA-N
XLogP7.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide?
The IUPAC name of 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide (CID 22633552) is 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide.
What is the SMILES notation for 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide?
The canonical SMILES for 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide?
The InChIKey is FAWWPUVRWDMKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3OS/c1-18(2)20-12-11-13-21(19(3)4)25(20)29-24(30)16-7-5-6-10-17-31-26-27-22-14-8-9-15-23(22)28-26/h8-9,11-15,18-19H,5-7,10,16-17H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide?
7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide has a molecular weight of 437.65 g/mol, XLogP of 7.49, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide is sourced from PubChem (CID 22633552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).