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

C21H23N3O4S2 — CID 1140841

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
SMILESC[C@H]1CCCCN1S(=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)/t15-/m0/s1
InChIKeyJDGMLYQCFUDSQN-HNNXBMFYSA-N
MW445.57 g/mol
LogP4.12
Rot. Bonds6

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

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide (PubChem CID 1140841) 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-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
PubChem CID1140841
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
SMILESC[C@H]1CCCCN1S(=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)/t15-/m0/s1
InChIKeyJDGMLYQCFUDSQN-HNNXBMFYSA-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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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 3173793
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-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 9006404
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4005742
2-(3,8-dimethylquinolin-2-yl)sulfanyl-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 1176111
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 1140827
N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pentanamide
CID 17217685
3-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 2926058
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 890231
N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]thiadiazole-4-carboxamide
CID 26819578
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
2-(4-chlorophenyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 19114634

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide (CID 1140841) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide is C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is JDGMLYQCFUDSQN-HNNXBMFYSA-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)/t15-/m0/s1.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-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-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 1140841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).