3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid

C20H37N3O5S — CID 154907331

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid
SMILESCN(CCC(=O)NCC1(N2CCCCC2)CCCC1)C1CCS(=O)(=O)C1.O=CO
InChIInChI=1S/C19H35N3O3S.CH2O2/c1-21(17-8-14-26(24,25)15-17)13-7-18(23)20-16-19(9-3-4-10-19)22-11-5-2-6-12-22;2-1-3/h17H,2-16H2,1H3,(H,20,23);1H,(H,2,3)
InChIKeyNNZUBMZVTFIWDQ-UHFFFAOYSA-N
MW431.60 g/mol
LogP1.11
Rot. Bonds7

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid

3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid (PubChem CID 154907331) has the molecular formula C20H37N3O5S and a molecular weight of 431.60 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid
PubChem CID154907331
Molecular FormulaC20H37N3O5S
Molecular Weight431.60 g/mol
Exact Mass431.25
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid
SMILESCN(CCC(=O)NCC1(N2CCCCC2)CCCC1)C1CCS(=O)(=O)C1.O=CO
InChIInChI=1S/C19H35N3O3S.CH2O2/c1-21(17-8-14-26(24,25)15-17)13-7-18(23)20-16-19(9-3-4-10-19)22-11-5-2-6-12-22;2-1-3/h17H,2-16H2,1H3,(H,20,23);1H,(H,2,3)
InChIKeyNNZUBMZVTFIWDQ-UHFFFAOYSA-N
XLogP1.11
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
4-(methylamino)-N-[(1-piperidin-1-ylcyclohexyl)methyl]butanamide
CID 61249197
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 118769892
3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 125159003
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
1,1-dioxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]thiolane-3-sulfonamide
CID 131949970
N-(2-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51300755
3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propanamide
CID 125158016
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide
CID 90650948
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl]acetamide
CID 118769438

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid (CID 154907331) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid is CN(CCC(=O)NCC1(N2CCCCC2)CCCC1)C1CCS(=O)(=O)C1.O=CO.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid?
The InChIKey is NNZUBMZVTFIWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O3S.CH2O2/c1-21(17-8-14-26(24,25)15-17)13-7-18(23)20-16-19(9-3-4-10-19)22-11-5-2-6-12-22;2-1-3/h17H,2-16H2,1H3,(H,20,23);1H,(H,2,3).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid?
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid has a molecular weight of 431.60 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid is sourced from PubChem (CID 154907331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).