2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide

C18H26N2O3S — CID 127854422

IUPAC2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide
SMILESO=C(NC1CCCS(=O)(=O)C1)N1CCCCC1Cc1ccccc1
InChIInChI=1S/C18H26N2O3S/c21-18(19-16-9-6-12-24(22,23)14-16)20-11-5-4-10-17(20)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14H2,(H,19,21)
InChIKeyLLEOAKUDWZCWJJ-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.37
Rot. Bonds3

About 2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide

2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide (PubChem CID 127854422) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide
PubChem CID127854422
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide
SMILESO=C(NC1CCCS(=O)(=O)C1)N1CCCCC1Cc1ccccc1
InChIInChI=1S/C18H26N2O3S/c21-18(19-16-9-6-12-24(22,23)14-16)20-11-5-4-10-17(20)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14H2,(H,19,21)
InChIKeyLLEOAKUDWZCWJJ-UHFFFAOYSA-N
XLogP2.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-1-carboxamide
CID 95310188
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 94798779
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
methyl 2-benzylazepane-1-carboxylate
CID 102314657
N-(1,1-dioxothian-3-yl)pyrrolidine-1-carboxamide
CID 115629618
(2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide
CID 104984424
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
N-(1-benzylpiperidin-4-yl)-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 127591342
benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate
CID 114274822
3-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026321
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-benzyl-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 139001157

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide?
The IUPAC name of 2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide (CID 127854422) is 2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for 2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide?
The canonical SMILES for 2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide is O=C(NC1CCCS(=O)(=O)C1)N1CCCCC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide?
The InChIKey is LLEOAKUDWZCWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c21-18(19-16-9-6-12-24(22,23)14-16)20-11-5-4-10-17(20)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14H2,(H,19,21).
What are the key properties of 2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide?
2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide has a molecular weight of 350.48 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(1,1-dioxothian-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 127854422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).