(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide

C15H17N3O2S2 — CID 9006524

IUPAC(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C15H17N3O2S2/c16-14(20)11-6-3-4-8-18(11)13(19)9-21-15-17-10-5-1-2-7-12(10)22-15/h1-2,5,7,11H,3-4,6,8-9H2,(H2,16,20)/t11-/m0/s1
InChIKeyXKNIOTFDJHFRPO-NSHDSACASA-N
MW335.45 g/mol
LogP2.25
Rot. Bonds4

About (2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide

(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide (PubChem CID 9006524) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide
PubChem CID9006524
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C15H17N3O2S2/c16-14(20)11-6-3-4-8-18(11)13(19)9-21-15-17-10-5-1-2-7-12(10)22-15/h1-2,5,7,11H,3-4,6,8-9H2,(H2,16,20)/t11-/m0/s1
InChIKeyXKNIOTFDJHFRPO-NSHDSACASA-N
XLogP2.25
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
(2R)-1-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]piperidine-2-carboxamide
CID 8848818
(2S)-1-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]piperidine-2-carboxamide
CID 8848817
(2S)-1-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 8564762
(2R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 9199923
(2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 8580975
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentyloxyacetamide
CID 83202439
(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide
CID 8852636
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide
CID 43032851
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
CID 119594939
S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate
CID 142668609

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide (CID 9006524) is (2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide is NC(=O)[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2s1.
What is the InChIKey of (2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide?
The InChIKey is XKNIOTFDJHFRPO-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N3O2S2/c16-14(20)11-6-3-4-8-18(11)13(19)9-21-15-17-10-5-1-2-7-12(10)22-15/h1-2,5,7,11H,3-4,6,8-9H2,(H2,16,20)/t11-/m0/s1.
What are the key properties of (2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide?
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide is sourced from PubChem (CID 9006524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).