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

C21H23N3O4S2 — CID 3173794

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C21H23N3O4S2/c1-15-6-4-5-13-24(15)30(26,27)17-11-9-16(10-12-17)22-20(25)14-29-21-23-18-7-2-3-8-19(18)28-21/h2-3,7-12,15H,4-6,13-14H2,1H3,(H,22,25)
InChIKeyJDGMLYQCFUDSQN-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.12
Rot. Bonds6

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

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide (PubChem CID 3173794) 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-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide
PubChem CID3173794
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C21H23N3O4S2/c1-15-6-4-5-13-24(15)30(26,27)17-11-9-16(10-12-17)22-20(25)14-29-21-23-18-7-2-3-8-19(18)28-21/h2-3,7-12,15H,4-6,13-14H2,1H3,(H,22,25)
InChIKeyJDGMLYQCFUDSQN-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide (CID 3173794) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide is CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide?
The InChIKey is JDGMLYQCFUDSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-15-6-4-5-13-24(15)30(26,27)17-11-9-16(10-12-17)22-20(25)14-29-21-23-18-7-2-3-8-19(18)28-21/h2-3,7-12,15H,4-6,13-14H2,1H3,(H,22,25).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide has a molecular weight of 445.57 g/mol, XLogP of 4.12, 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-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 3173794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).