N-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide

C28H30N6O3 — CID 3861709

IUPACN-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NCC(=O)N1CCC(c2nccn2Cc2nccn2Cc2ccccc2)CC1
InChIInChI=1S/C28H30N6O3/c35-26(9-8-24-7-4-18-37-24)31-19-27(36)32-14-10-23(11-15-32)28-30-13-17-34(28)21-25-29-12-16-33(25)20-22-5-2-1-3-6-22/h1-9,12-13,16-18,23H,10-11,14-15,19-21H2,(H,31,35)
InChIKeyOUUBQFNSPDNQLH-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.30
Rot. Bonds9

About N-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide

N-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 3861709) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID3861709
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC NameN-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NCC(=O)N1CCC(c2nccn2Cc2nccn2Cc2ccccc2)CC1
InChIInChI=1S/C28H30N6O3/c35-26(9-8-24-7-4-18-37-24)31-19-27(36)32-14-10-23(11-15-32)28-30-13-17-34(28)21-25-29-12-16-33(25)20-22-5-2-1-3-6-22/h1-9,12-13,16-18,23H,10-11,14-15,19-21H2,(H,31,35)
InChIKeyOUUBQFNSPDNQLH-UHFFFAOYSA-N
XLogP3.30
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 3474945
1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 102602758
1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 72861942
1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 70744906
1,2,3-benzothiadiazol-5-yl-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3603098
3-[2-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 70712835
[5-[[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]methyl]furan-2-yl]methyl acetate
CID 3422469
3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one
CID 3439174
[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-(1-cyclopropylpyrrol-2-yl)methanone
CID 72900369
(E)-3-(furan-2-yl)-N-(hydroxymethyl)prop-2-enamide
CID 131239465
1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 70735365
(2R)-2-(methylamino)-2-phenyl-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97276167

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide (CID 3861709) is N-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide is O=C(C=Cc1ccco1)NCC(=O)N1CCC(c2nccn2Cc2nccn2Cc2ccccc2)CC1.
What is the InChIKey of N-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is OUUBQFNSPDNQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c35-26(9-8-24-7-4-18-37-24)31-19-27(36)32-14-10-23(11-15-32)28-30-13-17-34(28)21-25-29-12-16-33(25)20-22-5-2-1-3-6-22/h1-9,12-13,16-18,23H,10-11,14-15,19-21H2,(H,31,35).
What are the key properties of N-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide?
N-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 498.59 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 3861709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).