3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide

C16H19N5O2 — CID 166417757

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCC(=O)Nc2cccnc2)N=N1
InChIInChI=1S/C16H19N5O2/c1-2-3-8-16(20-21-16)9-6-14(22)18-11-7-15(23)19-13-5-4-10-17-12-13/h1,4-5,10,12H,3,6-9,11H2,(H,18,22)(H,19,23)
InChIKeyRPVZILXZWYZEGZ-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.88
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide (PubChem CID 166417757) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
PubChem CID166417757
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCC(=O)Nc2cccnc2)N=N1
InChIInChI=1S/C16H19N5O2/c1-2-3-8-16(20-21-16)9-6-14(22)18-11-7-15(23)19-13-5-4-10-17-12-13/h1,4-5,10,12H,3,6-9,11H2,(H,18,22)(H,19,23)
InChIKeyRPVZILXZWYZEGZ-UHFFFAOYSA-N
XLogP1.88
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-pyridin-3-ylpropanamide
CID 91801519
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 166419183
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]propanamide
CID 166417753
N-(2-phenylethyl)-N'-pyridin-3-ylbutanediamide
CID 51362474
3-(pyridin-3-ylcarbamoylamino)propanoic acid
CID 61187643
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide
CID 166409456
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide
CID 166418026
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide
CID 166429925
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-imidazo[1,2-a]pyridin-8-ylethyl)propanamide
CID 166429910
3-[[2-(cyclopropylmethoxy)acetyl]amino]-N-pyridin-3-ylpropanamide
CID 167813962
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 167908478

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide (CID 166417757) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide is C#CCCC1(CCC(=O)NCCC(=O)Nc2cccnc2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide?
The InChIKey is RPVZILXZWYZEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-2-3-8-16(20-21-16)9-6-14(22)18-11-7-15(23)19-13-5-4-10-17-12-13/h1,4-5,10,12H,3,6-9,11H2,(H,18,22)(H,19,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide has a molecular weight of 313.36 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 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-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide is sourced from PubChem (CID 166417757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).