N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C16H21N3O4S — CID 113184000

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCN(C(=O)C1CC(=O)N(Cc2cccnc2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O4S/c1-18(14-4-6-24(22,23)11-14)16(21)13-7-15(20)19(10-13)9-12-3-2-5-17-8-12/h2-3,5,8,13-14H,4,6-7,9-11H2,1H3
InChIKeyXSRMMUNKXLRXMW-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.08
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 113184000) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID113184000
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCN(C(=O)C1CC(=O)N(Cc2cccnc2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O4S/c1-18(14-4-6-24(22,23)11-14)16(21)13-7-15(20)19(10-13)9-12-3-2-5-17-8-12/h2-3,5,8,13-14H,4,6-7,9-11H2,1H3
InChIKeyXSRMMUNKXLRXMW-UHFFFAOYSA-N
XLogP0.08
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183373
N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(thian-4-yl)pyrrolidine-3-carboxamide
CID 72873471
1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113183708
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 163315974
1-benzyl-N-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 78770918
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-pentylpyrrolidine-3-carboxamide
CID 113185684
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72933231
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95248653
N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72936014
3-(1-benzyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108876567
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(pyridin-3-ylmethylamino)acetamide
CID 108999351

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 113184000) is N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is CN(C(=O)C1CC(=O)N(Cc2cccnc2)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is XSRMMUNKXLRXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-18(14-4-6-24(22,23)11-14)16(21)13-7-15(20)19(10-13)9-12-3-2-5-17-8-12/h2-3,5,8,13-14H,4,6-7,9-11H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 113184000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).