3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione

C26H29N5O3S — CID 87173899

IUPAC3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione
SMILESCN1CCC(OC(c2cccc(SCCNc3c(N)c(=O)c3=O)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C26H29N5O3S/c1-31-12-9-17(10-13-31)34-25(26-29-19-7-2-3-8-20(19)30-26)16-5-4-6-18(15-16)35-14-11-28-22-21(27)23(32)24(22)33/h2-8,15,17,25,28H,9-14,27H2,1H3,(H,29,30)
InChIKeySEJUCXJAQVMDEG-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.15
Rot. Bonds9

About 3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione

3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 87173899) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione
PubChem CID87173899
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione
SMILESCN1CCC(OC(c2cccc(SCCNc3c(N)c(=O)c3=O)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C26H29N5O3S/c1-31-12-9-17(10-13-31)34-25(26-29-19-7-2-3-8-20(19)30-26)16-5-4-6-18(15-16)35-14-11-28-22-21(27)23(32)24(22)33/h2-8,15,17,25,28H,9-14,27H2,1H3,(H,29,30)
InChIKeySEJUCXJAQVMDEG-UHFFFAOYSA-N
XLogP3.15
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 67513224
5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine
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3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine
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2-[[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methoxy]-2-oxoacetic acid
CID 66836153
2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512953
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine
CID 67512169
2-[(3-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 66836132
4-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenol
CID 66836297
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enyl]guanidine
CID 66835847
2-[(1-methylpiperidin-4-yl)oxy-(3-pyridin-3-ylphenyl)methyl]-1H-benzimidazole
CID 56948240
2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine
CID 67512103
2-[1,3-benzodioxol-5-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512834

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione (CID 87173899) is 3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione is CN1CCC(OC(c2cccc(SCCNc3c(N)c(=O)c3=O)c2)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is SEJUCXJAQVMDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-31-12-9-17(10-13-31)34-25(26-29-19-7-2-3-8-20(19)30-26)16-5-4-6-18(15-16)35-14-11-28-22-21(27)23(32)24(22)33/h2-8,15,17,25,28H,9-14,27H2,1H3,(H,29,30).
What are the key properties of 3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 491.62 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87173899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).