2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide

C21H23N3O4S2 — CID 3173793

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)C1
InChIInChI=1S/C21H23N3O4S2/c1-15-5-4-12-24(13-15)30(26,27)17-10-8-16(9-11-17)22-20(25)14-29-21-23-18-6-2-3-7-19(18)28-21/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,22,25)
InChIKeyATTGYFMRKAQJCH-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.98
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide (PubChem CID 3173793) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
PubChem CID3173793
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)C1
InChIInChI=1S/C21H23N3O4S2/c1-15-5-4-12-24(13-15)30(26,27)17-10-8-16(9-11-17)22-20(25)14-29-21-23-18-6-2-3-7-19(18)28-21/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,22,25)
InChIKeyATTGYFMRKAQJCH-UHFFFAOYSA-N
XLogP3.98
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 26918025
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 1140841
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 9006404
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4005742
N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]quinoline-2-carboxamide
CID 42998438
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
2-[(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 26835635
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 3173790
(2R)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-phenylbutanamide
CID 25490480
3-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 2139142
2-cyclohexyloxy-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51958298

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide (CID 3173793) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide is CC1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)C1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide?
The InChIKey is ATTGYFMRKAQJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-15-5-4-12-24(13-15)30(26,27)17-10-8-16(9-11-17)22-20(25)14-29-21-23-18-6-2-3-7-19(18)28-21/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,22,25).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide has a molecular weight of 445.57 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 3173793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).