3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide

C18H24N4OS — CID 167786638

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CCN(C)C2c2cccs2)N=N1
InChIInChI=1S/C18H24N4OS/c1-3-4-9-18(20-21-18)10-7-16(23)19-13-14-8-11-22(2)17(14)15-6-5-12-24-15/h1,5-6,12,14,17H,4,7-11,13H2,2H3,(H,19,23)
InChIKeyLNYJVNRZFGNHIG-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.21
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide (PubChem CID 167786638) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide
PubChem CID167786638
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CCN(C)C2c2cccs2)N=N1
InChIInChI=1S/C18H24N4OS/c1-3-4-9-18(20-21-18)10-7-16(23)19-13-14-8-11-22(2)17(14)15-6-5-12-24-15/h1,5-6,12,14,17H,4,7-11,13H2,2H3,(H,19,23)
InChIKeyLNYJVNRZFGNHIG-UHFFFAOYSA-N
XLogP3.21
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide
CID 167867938
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
CID 166429773
N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166423322
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide
CID 167903682
2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide
CID 124625545
N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
CID 129378000
N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-thiophen-2-ylacetamide
CID 128968522
1-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 129378110
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111666022
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]propanamide
CID 167894612

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide (CID 167786638) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide is C#CCCC1(CCC(=O)NCC2CCN(C)C2c2cccs2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide?
The InChIKey is LNYJVNRZFGNHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-3-4-9-18(20-21-18)10-7-16(23)19-13-14-8-11-22(2)17(14)15-6-5-12-24-15/h1,5-6,12,14,17H,4,7-11,13H2,2H3,(H,19,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide has a molecular weight of 344.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide is sourced from PubChem (CID 167786638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).