3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide

C24H30N4O4S — CID 53078484

IUPAC3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide
SMILESCc1ccc2nc(CN3CCN(S(=O)(=O)c4ccc(NC(=O)CC(C)C)cc4)CC3)oc2c1
InChIInChI=1S/C24H30N4O4S/c1-17(2)14-23(29)25-19-5-7-20(8-6-19)33(30,31)28-12-10-27(11-13-28)16-24-26-21-9-4-18(3)15-22(21)32-24/h4-9,15,17H,10-14,16H2,1-3H3,(H,25,29)
InChIKeyFPUPDGSQIGDNGE-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.63
Rot. Bonds7

About 3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide

3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide (PubChem CID 53078484) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide
PubChem CID53078484
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide
SMILESCc1ccc2nc(CN3CCN(S(=O)(=O)c4ccc(NC(=O)CC(C)C)cc4)CC3)oc2c1
InChIInChI=1S/C24H30N4O4S/c1-17(2)14-23(29)25-19-5-7-20(8-6-19)33(30,31)28-12-10-27(11-13-28)16-24-26-21-9-4-18(3)15-22(21)32-24/h4-9,15,17H,10-14,16H2,1-3H3,(H,25,29)
InChIKeyFPUPDGSQIGDNGE-UHFFFAOYSA-N
XLogP3.63
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 93072289
N-[4-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 110395637
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197212
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole
CID 53078410
N-(4-bromophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655466
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 2685661
2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 108803235
N-[4-(4-methylphenoxy)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 71903027
N-(4-acetylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197196
N-(2-fluorophenyl)-4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53078519
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655508
4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26668230

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide (CID 53078484) is 3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide is Cc1ccc2nc(CN3CCN(S(=O)(=O)c4ccc(NC(=O)CC(C)C)cc4)CC3)oc2c1.
What is the InChIKey of 3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide?
The InChIKey is FPUPDGSQIGDNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-17(2)14-23(29)25-19-5-7-20(8-6-19)33(30,31)28-12-10-27(11-13-28)16-24-26-21-9-4-18(3)15-22(21)32-24/h4-9,15,17H,10-14,16H2,1-3H3,(H,25,29).
What are the key properties of 3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide?
3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide has a molecular weight of 470.60 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide is sourced from PubChem (CID 53078484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).