N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide

C20H26N4O3 — CID 167780383

IUPACN-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CCC(NC(=O)c3cc(C)oc3C)C2)N=N1
InChIInChI=1S/C20H26N4O3/c1-4-5-8-20(23-24-20)9-10-21-18(25)15-6-7-16(12-15)22-19(26)17-11-13(2)27-14(17)3/h1,11,15-16H,5-10,12H2,2-3H3,(H,21,25)(H,22,26)
InChIKeyRGMDALHJTFBCNM-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.88
Rot. Bonds8

About N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide

N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 167780383) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide
PubChem CID167780383
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC NameN-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CCC(NC(=O)c3cc(C)oc3C)C2)N=N1
InChIInChI=1S/C20H26N4O3/c1-4-5-8-20(23-24-20)9-10-21-18(25)15-6-7-16(12-15)22-19(26)17-11-13(2)27-14(17)3/h1,11,15-16H,5-10,12H2,2-3H3,(H,21,25)(H,22,26)
InChIKeyRGMDALHJTFBCNM-UHFFFAOYSA-N
XLogP2.88
TPSA96.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.88
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

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,5-dimethylfuran-3-carboxamide
CID 43603808
N-[4-(ethylamino)cyclohexyl]-2,5-dimethylfuran-3-carboxamide
CID 43653345
N-[4-(carbamoylcarbamoyl)cyclohexyl]-2,5-dimethylfuran-3-carboxamide
CID 154740005
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 167894608
2,5-dimethyl-N-(2-methylpiperidin-4-yl)furan-3-carboxamide;hydrochloride
CID 120600731
tert-butyl 3-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-2,5-dimethylpyrrol-1-yl]azetidine-1-carboxylate
CID 166419056
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-8,8-dimethyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]azepine-2-carboxamide
CID 146152653
2,5-dimethyl-N-pyrrolidin-3-ylfuran-3-carboxamide
CID 43603617
N-(2-adamantyl)-2,5-dimethylfuran-3-carboxamide
CID 78798957
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide
CID 166416704
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
CID 166409944
(2S,5R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-5-yl)oxolane-2-carboxamide
CID 166429657

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide (CID 167780383) is N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide is C#CCCC1(CCNC(=O)C2CCC(NC(=O)c3cc(C)oc3C)C2)N=N1.
What is the InChIKey of N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is RGMDALHJTFBCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-4-5-8-20(23-24-20)9-10-21-18(25)15-6-7-16(12-15)22-19(26)17-11-13(2)27-14(17)3/h1,11,15-16H,5-10,12H2,2-3H3,(H,21,25)(H,22,26).
What are the key properties of N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide?
N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]cyclopentyl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 167780383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).