N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide

C29H40N4O4S — CID 57401192

IUPACN-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide
SMILESCC(=O)NCCCCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIInChI=1S/C29H40N4O4S/c1-21(34)30-14-7-5-6-8-23-18-25(11-15-31-23)38(35,36)24-9-10-27-26(19-24)32-28(29(2,3)4)33(27)20-22-12-16-37-17-13-22/h9-11,15,18-19,22H,5-8,12-14,16-17,20H2,1-4H3,(H,30,34)
InChIKeyVGUGWQIQYFHRIN-UHFFFAOYSA-N
MW540.73 g/mol
LogP4.84
Rot. Bonds10

About N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide

N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide (PubChem CID 57401192) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide
PubChem CID57401192
Molecular FormulaC29H40N4O4S
Molecular Weight540.73 g/mol
Exact Mass540.28
IUPAC NameN-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide
SMILESCC(=O)NCCCCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIInChI=1S/C29H40N4O4S/c1-21(34)30-14-7-5-6-8-23-18-25(11-15-31-23)38(35,36)24-9-10-27-26(19-24)32-28(29(2,3)4)33(27)20-22-12-16-37-17-13-22/h9-11,15,18-19,22H,5-8,12-14,16-17,20H2,1-4H3,(H,30,34)
InChIKeyVGUGWQIQYFHRIN-UHFFFAOYSA-N
XLogP4.84
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide?
The IUPAC name of N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide (CID 57401192) is N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide.
What is the SMILES notation for N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide?
The canonical SMILES for N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide is CC(=O)NCCCCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1.
What is the InChIKey of N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide?
The InChIKey is VGUGWQIQYFHRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-21(34)30-14-7-5-6-8-23-18-25(11-15-31-23)38(35,36)24-9-10-27-26(19-24)32-28(29(2,3)4)33(27)20-22-12-16-37-17-13-22/h9-11,15,18-19,22H,5-8,12-14,16-17,20H2,1-4H3,(H,30,34).
What are the key properties of N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide?
N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide has a molecular weight of 540.73 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]pentyl]acetamide is sourced from PubChem (CID 57401192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).