2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide

C19H25N3O3S3 — CID 56521306

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide
SMILESO=C(CSCc1nc2ccccc2s1)NC1CS(=O)(=O)CC1N1CCCCC1
InChIInChI=1S/C19H25N3O3S3/c23-18(10-26-11-19-21-14-6-2-3-7-17(14)27-19)20-15-12-28(24,25)13-16(15)22-8-4-1-5-9-22/h2-3,6-7,15-16H,1,4-5,8-13H2,(H,20,23)
InChIKeyJWXPTJDXPWGMAO-UHFFFAOYSA-N
MW439.63 g/mol
LogP2.30
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide (PubChem CID 56521306) has the molecular formula C19H25N3O3S3 and a molecular weight of 439.63 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide
PubChem CID56521306
Molecular FormulaC19H25N3O3S3
Molecular Weight439.63 g/mol
Exact Mass439.11
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide
SMILESO=C(CSCc1nc2ccccc2s1)NC1CS(=O)(=O)CC1N1CCCCC1
InChIInChI=1S/C19H25N3O3S3/c23-18(10-26-11-19-21-14-6-2-3-7-17(14)27-19)20-15-12-28(24,25)13-16(15)22-8-4-1-5-9-22/h2-3,6-7,15-16H,1,4-5,8-13H2,(H,20,23)
InChIKeyJWXPTJDXPWGMAO-UHFFFAOYSA-N
XLogP2.30
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
CID 94121453
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
CID 100839288
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea
CID 100836004
N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]naphthalene-1-carboxamide
CID 97017849
3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 30460306
N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 95619258
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-benzylmorpholin-2-yl)methyl]acetamide
CID 43011478
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide
CID 24603904
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 31465783
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1-methoxypropan-2-yl)acetamide
CID 51144184
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 46662340
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide
CID 55394879

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide (CID 56521306) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide is O=C(CSCc1nc2ccccc2s1)NC1CS(=O)(=O)CC1N1CCCCC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide?
The InChIKey is JWXPTJDXPWGMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S3/c23-18(10-26-11-19-21-14-6-2-3-7-17(14)27-19)20-15-12-28(24,25)13-16(15)22-8-4-1-5-9-22/h2-3,6-7,15-16H,1,4-5,8-13H2,(H,20,23).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide has a molecular weight of 439.63 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)acetamide is sourced from PubChem (CID 56521306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).