2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide

C21H21N3O3S — CID 51246666

IUPAC2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
SMILESNC(=O)CSc1ccccc1C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H21N3O3S/c22-19(25)13-28-18-8-4-1-5-15(18)21(26)24-11-9-14(10-12-24)20-23-16-6-2-3-7-17(16)27-20/h1-8,14H,9-13H2,(H2,22,25)
InChIKeySAXZCGAKZGAPCV-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.42
Rot. Bonds5

About 2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide

2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide (PubChem CID 51246666) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
PubChem CID51246666
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
SMILESNC(=O)CSc1ccccc1C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H21N3O3S/c22-19(25)13-28-18-8-4-1-5-15(18)21(26)24-11-9-14(10-12-24)20-23-16-6-2-3-7-17(16)27-20/h1-8,14H,9-13H2,(H2,22,25)
InChIKeySAXZCGAKZGAPCV-UHFFFAOYSA-N
XLogP3.42
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 34858657
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone
CID 55330223
2-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 24503509
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 51144949
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
CID 21007968
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62856831
2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid
CID 21008031
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 37000073
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 49192438
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 17011771
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 31187279
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 21007916

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide?
The IUPAC name of 2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide (CID 51246666) is 2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide?
The canonical SMILES for 2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide is NC(=O)CSc1ccccc1C(=O)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide?
The InChIKey is SAXZCGAKZGAPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c22-19(25)13-28-18-8-4-1-5-15(18)21(26)24-11-9-14(10-12-24)20-23-16-6-2-3-7-17(16)27-20/h1-8,14H,9-13H2,(H2,22,25).
What are the key properties of 2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide?
2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide has a molecular weight of 395.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 51246666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).