2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide

C21H21N3O2S2 — CID 9489142

IUPAC2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
SMILESNC(=O)CSc1ccccc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H21N3O2S2/c22-19(25)13-27-17-9-3-1-7-15(17)21(26)24-11-5-6-14(12-24)20-23-16-8-2-4-10-18(16)28-20/h1-4,7-10,14H,5-6,11-13H2,(H2,22,25)/t14-/m0/s1
InChIKeyRWBZVXQDFUPCIX-AWEZNQCLSA-N
MW411.55 g/mol
LogP3.89
Rot. Bonds5

About 2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide

2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide (PubChem CID 9489142) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
PubChem CID9489142
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
SMILESNC(=O)CSc1ccccc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H21N3O2S2/c22-19(25)13-27-17-9-3-1-7-15(17)21(26)24-11-5-6-14(12-24)20-23-16-8-2-4-10-18(16)28-20/h1-4,7-10,14H,5-6,11-13H2,(H2,22,25)/t14-/m0/s1
InChIKeyRWBZVXQDFUPCIX-AWEZNQCLSA-N
XLogP3.89
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide
CID 9489144
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone
CID 25406074
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone
CID 11944505
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2-methylpropylsulfanyl)phenyl]methanone
CID 21007846
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 9224009
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9233562
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide?
The IUPAC name of 2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide (CID 9489142) is 2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide?
The canonical SMILES for 2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide is NC(=O)CSc1ccccc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide?
The InChIKey is RWBZVXQDFUPCIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c22-19(25)13-27-17-9-3-1-7-15(17)21(26)24-11-5-6-14(12-24)20-23-16-8-2-4-10-18(16)28-20/h1-4,7-10,14H,5-6,11-13H2,(H2,22,25)/t14-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide?
2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide has a molecular weight of 411.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 9489142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).