4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide

C15H22N4O3S — CID 113108379

IUPAC4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1ccccn1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H22N4O3S/c20-15(17-11-13-3-1-2-5-16-13)19-8-6-18(7-9-19)14-4-10-23(21,22)12-14/h1-3,5,14H,4,6-12H2,(H,17,20)
InChIKeyMFPPQBULSWAEMO-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.10
Rot. Bonds3

About 4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide

4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 113108379) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
PubChem CID113108379
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1ccccn1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H22N4O3S/c20-15(17-11-13-3-1-2-5-16-13)19-8-6-18(7-9-19)14-4-10-23(21,22)12-14/h1-3,5,14H,4,6-12H2,(H,17,20)
InChIKeyMFPPQBULSWAEMO-UHFFFAOYSA-N
XLogP0.10
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
4-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 113106465
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
CID 53369622
1-(pyridin-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 43318535
2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 86907941
4-propan-2-yl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113103329
4-tert-butyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108387
(3R)-3-anilino-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboxamide
CID 95150905
4-(1,1-dioxothiolan-3-yl)-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 24616441
4-(2-hydroxyphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 134056810
4-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 47014446
4-[(4-fluorophenyl)-hydroxymethyl]-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide
CID 111109548

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide (CID 113108379) is 4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide is O=C(NCc1ccccn1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is MFPPQBULSWAEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c20-15(17-11-13-3-1-2-5-16-13)19-8-6-18(7-9-19)14-4-10-23(21,22)12-14/h1-3,5,14H,4,6-12H2,(H,17,20).
What are the key properties of 4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide?
4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 113108379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).