2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide

C22H25N3O4S2 — CID 26918025

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)C1
InChIInChI=1S/C22H25N3O4S2/c1-15-11-16(2)13-25(12-15)31(27,28)18-9-7-17(8-10-18)23-21(26)14-30-22-24-19-5-3-4-6-20(19)29-22/h3-10,15-16H,11-14H2,1-2H3,(H,23,26)/t15-,16+
InChIKeyMHNAAZVURJCBMM-IYBDPMFKSA-N
MW459.59 g/mol
LogP4.23
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide (PubChem CID 26918025) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
PubChem CID26918025
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)C1
InChIInChI=1S/C22H25N3O4S2/c1-15-11-16(2)13-25(12-15)31(27,28)18-9-7-17(8-10-18)23-21(26)14-30-22-24-19-5-3-4-6-20(19)29-22/h3-10,15-16H,11-14H2,1-2H3,(H,23,26)/t15-,16+
InChIKeyMHNAAZVURJCBMM-IYBDPMFKSA-N
XLogP4.23
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.23
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-[(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
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 23797203
N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 7921841
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 4882145
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2480101
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2640270
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3948996
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide (CID 26918025) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)C1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is MHNAAZVURJCBMM-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-15-11-16(2)13-25(12-15)31(27,28)18-9-7-17(8-10-18)23-21(26)14-30-22-24-19-5-3-4-6-20(19)29-22/h3-10,15-16H,11-14H2,1-2H3,(H,23,26)/t15-,16+.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 459.59 g/mol, XLogP of 4.23, 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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 26918025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).