[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

C19H23N3O4S2 — CID 8578622

IUPAC[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESNC(=O)[C@@H]1CCCN(C(=O)COC(=O)CCCSc2nc3ccccc3s2)C1
InChIInChI=1S/C19H23N3O4S2/c20-18(25)13-5-3-9-22(11-13)16(23)12-26-17(24)8-4-10-27-19-21-14-6-1-2-7-15(14)28-19/h1-2,6-7,13H,3-5,8-12H2,(H2,20,25)/t13-/m1/s1
InChIKeyBBVAOHJYEQYWIQ-CYBMUJFWSA-N
MW421.54 g/mol
LogP2.44
Rot. Bonds8

About [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 8578622) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Name[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID8578622
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESNC(=O)[C@@H]1CCCN(C(=O)COC(=O)CCCSc2nc3ccccc3s2)C1
InChIInChI=1S/C19H23N3O4S2/c20-18(25)13-5-3-9-22(11-13)16(23)12-26-17(24)8-4-10-27-19-21-14-6-1-2-7-15(14)28-19/h1-2,6-7,13H,3-5,8-12H2,(H2,20,25)/t13-/m1/s1
InChIKeyBBVAOHJYEQYWIQ-CYBMUJFWSA-N
XLogP2.44
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide
CID 8852636
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500323
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899046
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 16541354
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
CID 119594939
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide
CID 9006524
1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide
CID 55813205
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561895
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257190
(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 9119006
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500321

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 8578622) is [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is NC(=O)[C@@H]1CCCN(C(=O)COC(=O)CCCSc2nc3ccccc3s2)C1.
What is the InChIKey of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is BBVAOHJYEQYWIQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c20-18(25)13-5-3-9-22(11-13)16(23)12-26-17(24)8-4-10-27-19-21-14-6-1-2-7-15(14)28-19/h1-2,6-7,13H,3-5,8-12H2,(H2,20,25)/t13-/m1/s1.
What are the key properties of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 421.54 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 8578622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).