2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide

C20H20N4O2S2 — CID 9489144

IUPAC2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide
SMILESNC(=O)CSc1ncccc1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H20N4O2S2/c21-17(25)12-27-19-14(6-3-9-22-19)20(26)24-10-4-5-13(11-24)18-23-15-7-1-2-8-16(15)28-18/h1-3,6-9,13H,4-5,10-12H2,(H2,21,25)/t13-/m1/s1
InChIKeyLETAMRUDDZYGRB-CYBMUJFWSA-N
MW412.54 g/mol
LogP3.29
Rot. Bonds5

About 2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide

2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide (PubChem CID 9489144) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide
PubChem CID9489144
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide
SMILESNC(=O)CSc1ncccc1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H20N4O2S2/c21-17(25)12-27-19-14(6-3-9-22-19)20(26)24-10-4-5-13(11-24)18-23-15-7-1-2-8-16(15)28-18/h1-3,6-9,13H,4-5,10-12H2,(H2,21,25)/t13-/m1/s1
InChIKeyLETAMRUDDZYGRB-CYBMUJFWSA-N
XLogP3.29
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
CID 9489142
[(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
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
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone
CID 25406074
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 41323206
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of 2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide (CID 9489144) is 2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for 2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide is NC(=O)CSc1ncccc1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is LETAMRUDDZYGRB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c21-17(25)12-27-19-14(6-3-9-22-19)20(26)24-10-4-5-13(11-24)18-23-15-7-1-2-8-16(15)28-18/h1-3,6-9,13H,4-5,10-12H2,(H2,21,25)/t13-/m1/s1.
What are the key properties of 2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide?
2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 412.54 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 9489144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).