1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile

C28H33N5O2 — CID 126514776

IUPAC1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile
SMILESC=C(Nc1cc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)ccc1C)NC1CCNCC1
InChIInChI=1S/C28H33N5O2/c1-19-3-5-22(16-26(19)32-20(2)31-24-7-11-30-12-8-24)27(34)33-13-9-28(10-14-33)25-6-4-21(17-29)15-23(25)18-35-28/h3-6,15-16,24,30-32H,2,7-14,18H2,1H3
InChIKeyOXMMUMNZVSJGRQ-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.75
Rot. Bonds5

About 1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile

1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile (PubChem CID 126514776) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile.

Molecular Properties

Compound Name1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile
PubChem CID126514776
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile
SMILESC=C(Nc1cc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)ccc1C)NC1CCNCC1
InChIInChI=1S/C28H33N5O2/c1-19-3-5-22(16-26(19)32-20(2)31-24-7-11-30-12-8-24)27(34)33-13-9-28(10-14-33)25-6-4-21(17-29)15-23(25)18-35-28/h3-6,15-16,24,30-32H,2,7-14,18H2,1H3
InChIKeyOXMMUMNZVSJGRQ-UHFFFAOYSA-N
XLogP3.75
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile
CID 90350317
1-[5-[4-(5-cyano-2-pyridinyl)piperidine-1-carbonyl]-2-methylphenyl]-3-cyclopentylurea
CID 70872700
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea
CID 76593362
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
1-[5-[4-(4-cyanophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea
CID 25133415
(4-fluoro-3-methylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 154839329
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea
CID 25129333
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide
CID 69188440
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-ethylphenyl]-3-(oxetan-3-yl)urea;1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(oxetan-3-yl)urea
CID 69168935
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide
CID 25107185
N-[2-methyl-5-(4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)phenyl]cyclopentanecarboxamide
CID 172661986

Frequently Asked Questions

What is the IUPAC name of 1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile?
The IUPAC name of 1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile (CID 126514776) is 1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile.
What is the SMILES notation for 1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile?
The canonical SMILES for 1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile is C=C(Nc1cc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)ccc1C)NC1CCNCC1.
What is the InChIKey of 1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile?
The InChIKey is OXMMUMNZVSJGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-19-3-5-22(16-26(19)32-20(2)31-24-7-11-30-12-8-24)27(34)33-13-9-28(10-14-33)25-6-4-21(17-29)15-23(25)18-35-28/h3-6,15-16,24,30-32H,2,7-14,18H2,1H3.
What are the key properties of 1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile?
1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile has a molecular weight of 471.61 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-methyl-3-[1-(piperidin-4-ylamino)ethenylamino]benzoyl]spiro[3H-2-benzofuran-1,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 126514776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).