1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide

C22H26N4O3 — CID 167787833

IUPAC1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide
SMILESC#CCCC1(CCC(=O)N2CCCCC2C(=O)Nc2ccc3c(c2)CCO3)N=N1
InChIInChI=1S/C22H26N4O3/c1-2-3-11-22(24-25-22)12-9-20(27)26-13-5-4-6-18(26)21(28)23-17-7-8-19-16(15-17)10-14-29-19/h1,7-8,15,18H,3-6,9-14H2,(H,23,28)
InChIKeyFJIKJTKWOJVMNK-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.30
Rot. Bonds7

About 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide

1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide (PubChem CID 167787833) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide
PubChem CID167787833
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide
SMILESC#CCCC1(CCC(=O)N2CCCCC2C(=O)Nc2ccc3c(c2)CCO3)N=N1
InChIInChI=1S/C22H26N4O3/c1-2-3-11-22(24-25-22)12-9-20(27)26-13-5-4-6-18(26)21(28)23-17-7-8-19-16(15-17)10-14-29-19/h1,7-8,15,18H,3-6,9-14H2,(H,23,28)
InChIKeyFJIKJTKWOJVMNK-UHFFFAOYSA-N
XLogP3.30
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.30
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

1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
(2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-(furan-2-carbonyl)piperidine-2-carboxamide
CID 94809063
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 166416454
3-cyclohexyl-N-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 34439811
(2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 95775426
4-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120673090
N-(2,3-dihydro-1-benzofuran-5-yl)cyclohex-3-ene-1-carboxamide
CID 42951851
N-(2,3-dihydro-1-benzofuran-5-yl)oxolane-2-carboxamide
CID 42951848
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 42941692
2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120975485
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-methoxy-1-methylindol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 146152956

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide?
The IUPAC name of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide (CID 167787833) is 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide.
What is the SMILES notation for 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide?
The canonical SMILES for 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide is C#CCCC1(CCC(=O)N2CCCCC2C(=O)Nc2ccc3c(c2)CCO3)N=N1.
What is the InChIKey of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide?
The InChIKey is FJIKJTKWOJVMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-2-3-11-22(24-25-22)12-9-20(27)26-13-5-4-6-18(26)21(28)23-17-7-8-19-16(15-17)10-14-29-19/h1,7-8,15,18H,3-6,9-14H2,(H,23,28).
What are the key properties of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide?
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide is sourced from PubChem (CID 167787833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).