N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide

C30H27N7O3S — CID 25190565

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc(N)n3)s1)n2CCC(N)=O
InChIInChI=1S/C30H27N7O3S/c1-36(29(40)19-6-3-2-4-7-19)21-11-14-24-23(18-21)34-30(37(24)17-16-27(32)38)35-28(39)25-15-13-22(41-25)12-10-20-8-5-9-26(31)33-20/h2-15,18H,16-17H2,1H3,(H2,31,33)(H2,32,38)(H,34,35,39)/b12-10+
InChIKeyOSXNSJYAHZGKMH-ZRDIBKRKSA-N
MW565.66 g/mol
LogP4.65
Rot. Bonds9

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide (PubChem CID 25190565) has the molecular formula C30H27N7O3S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide
PubChem CID25190565
Molecular FormulaC30H27N7O3S
Molecular Weight565.66 g/mol
Exact Mass565.19
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc(N)n3)s1)n2CCC(N)=O
InChIInChI=1S/C30H27N7O3S/c1-36(29(40)19-6-3-2-4-7-19)21-11-14-24-23(18-21)34-30(37(24)17-16-27(32)38)35-28(39)25-15-13-22(41-25)12-10-20-8-5-9-26(31)33-20/h2-15,18H,16-17H2,1H3,(H2,31,33)(H2,32,38)(H,34,35,39)/b12-10+
InChIKeyOSXNSJYAHZGKMH-ZRDIBKRKSA-N
XLogP4.65
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide (CID 25190565) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc(N)n3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide?
The InChIKey is OSXNSJYAHZGKMH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H27N7O3S/c1-36(29(40)19-6-3-2-4-7-19)21-11-14-24-23(18-21)34-30(37(24)17-16-27(32)38)35-28(39)25-15-13-22(41-25)12-10-20-8-5-9-26(31)33-20/h2-15,18H,16-17H2,1H3,(H2,31,33)(H2,32,38)(H,34,35,39)/b12-10+.
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide has a molecular weight of 565.66 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(6-amino-2-pyridinyl)ethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).