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

C21H23N3O4S — CID 108736264

IUPAC2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCc1ccc2onc(CC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)c2c1
InChIInChI=1S/C21H23N3O4S/c1-15-4-9-20-18(12-15)19(23-28-20)13-21(25)22-14-16-5-7-17(8-6-16)29(26,27)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,22,25)
InChIKeyPEFIKXQWMJFFAI-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.78
Rot. Bonds6

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

2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (PubChem CID 108736264) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
PubChem CID108736264
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCc1ccc2onc(CC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)c2c1
InChIInChI=1S/C21H23N3O4S/c1-15-4-9-20-18(12-15)19(23-28-20)13-21(25)22-14-16-5-7-17(8-6-16)29(26,27)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,22,25)
InChIKeyPEFIKXQWMJFFAI-UHFFFAOYSA-N
XLogP2.78
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 108803235
2-(4-hydroxyphenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 78806095
2-(1,2-benzoxazol-3-yl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9068927
N-ethyl-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 108790457
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108736263
2-(5-methyl-1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 108790401
N-(3-aminopropyl)-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 108790505
4-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxamide
CID 46974547
N-[(4-methylphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 26119177
N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 126458519
1-methyl-4-pyrrolidin-1-ylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrole-2-carboxamide
CID 55737275

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (CID 108736264) is 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is Cc1ccc2onc(CC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)c2c1.
What is the InChIKey of 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is PEFIKXQWMJFFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-4-9-20-18(12-15)19(23-28-20)13-21(25)22-14-16-5-7-17(8-6-16)29(26,27)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,22,25).
What are the key properties of 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,2-benzoxazol-3-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 108736264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).