4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one

C28H34BrN5O3S — CID 160896667

IUPAC4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
SMILESCC(=O)CC(NCc1ccc(Br)s1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCN
InChIInChI=1S/C28H34BrN5O3S/c1-19(37)16-24(31-18-23-7-9-27(29)38-23)21-4-8-26-25(17-21)32-28(34(26)11-10-30)20-2-5-22(6-3-20)33(12-14-35)13-15-36/h2-9,17,24,31,35-36H,10-16,18,30H2,1H3
InChIKeyFWPLXGAWHVEYIU-UHFFFAOYSA-N
MW600.58 g/mol
LogP4.09
Rot. Bonds14

About 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one

4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one (PubChem CID 160896667) has the molecular formula C28H34BrN5O3S and a molecular weight of 600.58 g/mol. Its IUPAC name is 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one.

Molecular Properties

Compound Name4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
PubChem CID160896667
Molecular FormulaC28H34BrN5O3S
Molecular Weight600.58 g/mol
Exact Mass599.16
IUPAC Name4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
SMILESCC(=O)CC(NCc1ccc(Br)s1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCN
InChIInChI=1S/C28H34BrN5O3S/c1-19(37)16-24(31-18-23-7-9-27(29)38-23)21-4-8-26-25(17-21)32-28(34(26)11-10-30)20-2-5-22(6-3-20)33(12-14-35)13-15-36/h2-9,17,24,31,35-36H,10-16,18,30H2,1H3
InChIKeyFWPLXGAWHVEYIU-UHFFFAOYSA-N
XLogP4.09
TPSA116.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.58
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one?
The IUPAC name of 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one (CID 160896667) is 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one.
What is the SMILES notation for 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one?
The canonical SMILES for 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one is CC(=O)CC(NCc1ccc(Br)s1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCN.
What is the InChIKey of 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one?
The InChIKey is FWPLXGAWHVEYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN5O3S/c1-19(37)16-24(31-18-23-7-9-27(29)38-23)21-4-8-26-25(17-21)32-28(34(26)11-10-30)20-2-5-22(6-3-20)33(12-14-35)13-15-36/h2-9,17,24,31,35-36H,10-16,18,30H2,1H3.
What are the key properties of 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one?
4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one has a molecular weight of 600.58 g/mol, XLogP of 4.09, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[(5-bromothiophen-2-yl)methylamino]butan-2-one is sourced from PubChem (CID 160896667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).