4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine

C26H36N4O4S — CID 57392498

IUPAC4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine
SMILESCOCCCNc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIInChI=1S/C26H36N4O4S/c1-26(2,3)25-29-22-16-20(6-7-23(22)30(25)18-19-9-14-34-15-10-19)35(31,32)21-8-12-28-24(17-21)27-11-5-13-33-4/h6-8,12,16-17,19H,5,9-11,13-15,18H2,1-4H3,(H,27,28)
InChIKeyOAGUACDMKFCQII-UHFFFAOYSA-N
MW500.67 g/mol
LogP4.44
Rot. Bonds9

About 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine

4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine (PubChem CID 57392498) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine
PubChem CID57392498
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC Name4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine
SMILESCOCCCNc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIInChI=1S/C26H36N4O4S/c1-26(2,3)25-29-22-16-20(6-7-23(22)30(25)18-19-9-14-34-15-10-19)35(31,32)21-8-12-28-24(17-21)27-11-5-13-33-4/h6-8,12,16-17,19H,5,9-11,13-15,18H2,1-4H3,(H,27,28)
InChIKeyOAGUACDMKFCQII-UHFFFAOYSA-N
XLogP4.44
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine 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 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine?
The IUPAC name of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine (CID 57392498) is 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine.
What is the SMILES notation for 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine?
The canonical SMILES for 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine is COCCCNc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1.
What is the InChIKey of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine?
The InChIKey is OAGUACDMKFCQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-26(2,3)25-29-22-16-20(6-7-23(22)30(25)18-19-9-14-34-15-10-19)35(31,32)21-8-12-28-24(17-21)27-11-5-13-33-4/h6-8,12,16-17,19H,5,9-11,13-15,18H2,1-4H3,(H,27,28).
What are the key properties of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine?
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine has a molecular weight of 500.67 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine is sourced from PubChem (CID 57392498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).