3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide

C13H20N4O3S — CID 154786265

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CN(S(C)(=O)=O)C2)N=N1
InChIInChI=1S/C13H20N4O3S/c1-3-4-6-13(15-16-13)7-5-12(18)14-8-11-9-17(10-11)21(2,19)20/h1,11H,4-10H2,2H3,(H,14,18)
InChIKeyDDVBAQMACFKLOJ-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.35
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide (PubChem CID 154786265) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide
PubChem CID154786265
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CN(S(C)(=O)=O)C2)N=N1
InChIInChI=1S/C13H20N4O3S/c1-3-4-6-13(15-16-13)7-5-12(18)14-8-11-9-17(10-11)21(2,19)20/h1,11H,4-10H2,2H3,(H,14,18)
InChIKeyDDVBAQMACFKLOJ-UHFFFAOYSA-N
XLogP0.35
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.35
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-cyclopropylpyrrolidin-3-yl)methyl]propanamide
CID 154783461
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide
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3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide
CID 166428985
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
CID 166429773
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide
CID 166417145
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 166418168
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide
CID 167985492
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 154773468

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide (CID 154786265) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide is C#CCCC1(CCC(=O)NCC2CN(S(C)(=O)=O)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide?
The InChIKey is DDVBAQMACFKLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-4-6-13(15-16-13)7-5-12(18)14-8-11-9-17(10-11)21(2,19)20/h1,11H,4-10H2,2H3,(H,14,18).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide has a molecular weight of 312.40 g/mol, XLogP of 0.35, 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-methylsulfonylazetidin-3-yl)methyl]propanamide is sourced from PubChem (CID 154786265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).