N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide

C13H25N3O3S — CID 63252234

IUPACN-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C13H25N3O3S/c14-5-6-15-13(17)11-2-1-7-16(10-11)12-3-8-20(18,19)9-4-12/h11-12H,1-10,14H2,(H,15,17)
InChIKeyWQMBHQSXVHQASA-UHFFFAOYSA-N
MW303.43 g/mol
LogP-0.65
Rot. Bonds4

About N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide

N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide (PubChem CID 63252234) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide
PubChem CID63252234
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC NameN-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C13H25N3O3S/c14-5-6-15-13(17)11-2-1-7-16(10-11)12-3-8-20(18,19)9-4-12/h11-12H,1-10,14H2,(H,15,17)
InChIKeyWQMBHQSXVHQASA-UHFFFAOYSA-N
XLogP-0.65
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 64625243
N-(2-aminoethyl)-1-(1-propylpiperidin-4-yl)piperidine-3-carboxamide
CID 63252510
N-(2-aminoethyl)-1-(oxolan-3-yl)piperidine-3-carboxamide
CID 63333083
N-(2-aminoethyl)-1-(5,5-dimethylthian-3-yl)piperidine-3-carboxamide
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N-(2-aminoethyl)-1-(2-hydroxyethyl)piperidine-3-carboxamide
CID 63253182
N-(2-aminoethyl)-1-propanoylpiperidine-3-carboxamide;hydrochloride
CID 119385384
N-(2-aminoethyl)-1-(2-ethyl-2-hydroxybutyl)piperidine-3-carboxamide
CID 114496435
N-(2-aminoethyl)-1-(2-bromoprop-2-enyl)piperidine-3-carboxamide
CID 63253099
N-(2-aminoethyl)-1-prop-2-enylpiperidine-3-carboxamide;hydrochloride
CID 119916925
N-(2-aminoethyl)-1-(cyclopent-3-ene-1-carbonyl)piperidine-3-carboxamide
CID 64766671
N-(2-aminoethyl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 63253004

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide (CID 63252234) is N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide is NCCNC(=O)C1CCCN(C2CCS(=O)(=O)CC2)C1.
What is the InChIKey of N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide?
The InChIKey is WQMBHQSXVHQASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c14-5-6-15-13(17)11-2-1-7-16(10-11)12-3-8-20(18,19)9-4-12/h11-12H,1-10,14H2,(H,15,17).
What are the key properties of N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide?
N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide has a molecular weight of 303.43 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(1,1-dioxothian-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 63252234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).