2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

C24H27N3O3S2 — CID 41167070

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESO=C(CN1CCC(c2nc3ccccc3s2)CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H27N3O3S2/c28-23(27(19-6-2-1-3-7-19)20-12-15-32(29,30)17-20)16-26-13-10-18(11-14-26)24-25-21-8-4-5-9-22(21)31-24/h1-9,18,20H,10-17H2/t20-/m1/s1
InChIKeyWFCCAUJVFPNOFR-HXUWFJFHSA-N
MW469.63 g/mol
LogP3.70
Rot. Bonds5

About 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (PubChem CID 41167070) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
PubChem CID41167070
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESO=C(CN1CCC(c2nc3ccccc3s2)CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H27N3O3S2/c28-23(27(19-6-2-1-3-7-19)20-12-15-32(29,30)17-20)16-26-13-10-18(11-14-26)24-25-21-8-4-5-9-22(21)31-24/h1-9,18,20H,10-17H2/t20-/m1/s1
InChIKeyWFCCAUJVFPNOFR-HXUWFJFHSA-N
XLogP3.70
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40882731
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40882726
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41099105
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 60501229
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30725926
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 45354933
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1429688
N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide
CID 30739022
4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 3670245

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (CID 41167070) is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is O=C(CN1CCC(c2nc3ccccc3s2)CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The InChIKey is WFCCAUJVFPNOFR-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c28-23(27(19-6-2-1-3-7-19)20-12-15-32(29,30)17-20)16-26-13-10-18(11-14-26)24-25-21-8-4-5-9-22(21)31-24/h1-9,18,20H,10-17H2/t20-/m1/s1.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide has a molecular weight of 469.63 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is sourced from PubChem (CID 41167070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).