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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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).