3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide

C19H26N6O2 — CID 166429938

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCN(C(=O)CCn3ccnc3)CC2)N=N1
InChIInChI=1S/C19H26N6O2/c1-2-3-8-19(22-23-19)9-4-17(26)21-16-5-12-25(13-6-16)18(27)7-11-24-14-10-20-15-24/h1,10,14-16H,3-9,11-13H2,(H,21,26)
InChIKeyHHRNHGFSOCDWTR-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.74
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide (PubChem CID 166429938) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide
PubChem CID166429938
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCN(C(=O)CCn3ccnc3)CC2)N=N1
InChIInChI=1S/C19H26N6O2/c1-2-3-8-19(22-23-19)9-4-17(26)21-16-5-12-25(13-6-16)18(27)7-11-24-14-10-20-15-24/h1,10,14-16H,3-9,11-13H2,(H,21,26)
InChIKeyHHRNHGFSOCDWTR-UHFFFAOYSA-N
XLogP1.74
TPSA91.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-imidazol-1-yl-1-[3-(methylamino)pyrrolidin-1-yl]propan-1-one
CID 81469967
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 66260854
3-imidazol-1-yl-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 63248882
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanamide
CID 166428977
1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid
CID 136574159
4-[[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]pyrrolidin-1-yl]methyl]-1-methylpyrazole-3-carboxamide
CID 166423291
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 154783215
1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
CID 118048041
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide
CID 166418043
tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate
CID 166423374
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
(4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127038

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide (CID 166429938) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide is C#CCCC1(CCC(=O)NC2CCN(C(=O)CCn3ccnc3)CC2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide?
The InChIKey is HHRNHGFSOCDWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-2-3-8-19(22-23-19)9-4-17(26)21-16-5-12-25(13-6-16)18(27)7-11-24-14-10-20-15-24/h1,10,14-16H,3-9,11-13H2,(H,21,26).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide has a molecular weight of 370.46 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3-imidazol-1-ylpropanoyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 166429938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).