2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

C21H24N4O4S — CID 108803235

IUPAC2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCc1ccc2onc(CC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c2c1
InChIInChI=1S/C21H24N4O4S/c1-15-3-8-20-18(13-15)19(23-29-20)14-21(26)22-16-4-6-17(7-5-16)30(27,28)25-11-9-24(2)10-12-25/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)
InChIKeyNQSIHKLOVOAICS-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.25
Rot. Bonds5

About 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (PubChem CID 108803235) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
PubChem CID108803235
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCc1ccc2onc(CC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c2c1
InChIInChI=1S/C21H24N4O4S/c1-15-3-8-20-18(13-15)19(23-29-20)14-21(26)22-16-4-6-17(7-5-16)30(27,28)25-11-9-24(2)10-12-25/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)
InChIKeyNQSIHKLOVOAICS-UHFFFAOYSA-N
XLogP2.25
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 108806045
2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108736264
2-(1,2-benzoxazol-3-yl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9068927
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 108741140
propyl 4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108803227
3-[[4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 108803287
4-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]butanamide
CID 47046843
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide
CID 55395035
N-ethyl-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 108790457
2-(5-methyl-1,2-benzoxazol-3-yl)-N-(2-methylphenyl)acetamide
CID 22519860
2-(1,2-benzoxazol-3-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 9183622

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (CID 108803235) is 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is Cc1ccc2onc(CC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c2c1.
What is the InChIKey of 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The InChIKey is NQSIHKLOVOAICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-15-3-8-20-18(13-15)19(23-29-20)14-21(26)22-16-4-6-17(7-5-16)30(27,28)25-11-9-24(2)10-12-25/h3-8,13H,9-12,14H2,1-2H3,(H,22,26).
What are the key properties of 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide has a molecular weight of 428.51 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 108803235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).