N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide

C26H30N4O4S — CID 3206376

IUPACN'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccs2)no1
InChIInChI=1S/C26H30N4O4S/c1-18-17-22(29-34-18)28-23(31)14-15-24(32)30(20-11-6-3-7-12-20)25(21-13-8-16-35-21)26(33)27-19-9-4-2-5-10-19/h3,6-8,11-13,16-17,19,25H,2,4-5,9-10,14-15H2,1H3,(H,27,33)(H,28,29,31)
InChIKeyGAFKMAONOCUFET-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.99
Rot. Bonds9

About N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide

N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide (PubChem CID 3206376) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
PubChem CID3206376
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC NameN'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccs2)no1
InChIInChI=1S/C26H30N4O4S/c1-18-17-22(29-34-18)28-23(31)14-15-24(32)30(20-11-6-3-7-12-20)25(21-13-8-16-35-21)26(33)27-19-9-4-2-5-10-19/h3,6-8,11-13,16-17,19,25H,2,4-5,9-10,14-15H2,1H3,(H,27,33)(H,28,29,31)
InChIKeyGAFKMAONOCUFET-UHFFFAOYSA-N
XLogP4.99
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide 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'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide?
The IUPAC name of N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide (CID 3206376) is N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide.
What is the SMILES notation for N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide?
The canonical SMILES for N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide is Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccs2)no1.
What is the InChIKey of N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide?
The InChIKey is GAFKMAONOCUFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18-17-22(29-34-18)28-23(31)14-15-24(32)30(20-11-6-3-7-12-20)25(21-13-8-16-35-21)26(33)27-19-9-4-2-5-10-19/h3,6-8,11-13,16-17,19,25H,2,4-5,9-10,14-15H2,1H3,(H,27,33)(H,28,29,31).
What are the key properties of N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide?
N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide has a molecular weight of 494.62 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide is sourced from PubChem (CID 3206376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).