3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide

C27H33BrN6O3S — CID 131986999

IUPAC3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide
SMILESNCCn1c(-c2ccc(N(CCO)CCO)cc2)nc2cc(C(CC(N)=O)NCc3ccc(Br)s3)ccc21
InChIInChI=1S/C27H33BrN6O3S/c28-25-8-6-21(38-25)17-31-22(16-26(30)37)19-3-7-24-23(15-19)32-27(34(24)10-9-29)18-1-4-20(5-2-18)33(11-13-35)12-14-36/h1-8,15,22,31,35-36H,9-14,16-17,29H2,(H2,30,37)
InChIKeyTVURJLKACNIRDN-UHFFFAOYSA-N
MW601.57 g/mol
LogP2.98
Rot. Bonds14

About 3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide

3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide (PubChem CID 131986999) has the molecular formula C27H33BrN6O3S and a molecular weight of 601.57 g/mol. Its IUPAC name is 3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide.

Molecular Properties

Compound Name3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide
PubChem CID131986999
Molecular FormulaC27H33BrN6O3S
Molecular Weight601.57 g/mol
Exact Mass600.15
IUPAC Name3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide
SMILESNCCn1c(-c2ccc(N(CCO)CCO)cc2)nc2cc(C(CC(N)=O)NCc3ccc(Br)s3)ccc21
InChIInChI=1S/C27H33BrN6O3S/c28-25-8-6-21(38-25)17-31-22(16-26(30)37)19-3-7-24-23(15-19)32-27(34(24)10-9-29)18-1-4-20(5-2-18)33(11-13-35)12-14-36/h1-8,15,22,31,35-36H,9-14,16-17,29H2,(H2,30,37)
InChIKeyTVURJLKACNIRDN-UHFFFAOYSA-N
XLogP2.98
TPSA142.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.57
LogP ≤ 52.98
H-Bond Donors ≤ 55
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 3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide?
The IUPAC name of 3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide (CID 131986999) is 3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide.
What is the SMILES notation for 3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide?
The canonical SMILES for 3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide is NCCn1c(-c2ccc(N(CCO)CCO)cc2)nc2cc(C(CC(N)=O)NCc3ccc(Br)s3)ccc21.
What is the InChIKey of 3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide?
The InChIKey is TVURJLKACNIRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN6O3S/c28-25-8-6-21(38-25)17-31-22(16-26(30)37)19-3-7-24-23(15-19)32-27(34(24)10-9-29)18-1-4-20(5-2-18)33(11-13-35)12-14-36/h1-8,15,22,31,35-36H,9-14,16-17,29H2,(H2,30,37).
What are the key properties of 3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide?
3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide has a molecular weight of 601.57 g/mol, XLogP of 2.98, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-aminoethyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-3-[(5-bromothiophen-2-yl)methylamino]propanamide is sourced from PubChem (CID 131986999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).