N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide

C27H24N6O4S — CID 25190531

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCc1ncc(-c2ccc(C(=O)Nc3nc4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)o1
InChIInChI=1S/C27H24N6O4S/c1-16-29-15-21(37-16)22-10-11-23(38-22)25(35)31-27-30-19-14-18(8-9-20(19)33(27)13-12-24(28)34)32(2)26(36)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H2,28,34)(H,30,31,35)
InChIKeyFUUMUCYFYLYLQL-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.47
Rot. Bonds8

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 25190531) has the molecular formula C27H24N6O4S and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID25190531
Molecular FormulaC27H24N6O4S
Molecular Weight528.59 g/mol
Exact Mass528.16
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCc1ncc(-c2ccc(C(=O)Nc3nc4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)o1
InChIInChI=1S/C27H24N6O4S/c1-16-29-15-21(37-16)22-10-11-23(38-22)25(35)31-27-30-19-14-18(8-9-20(19)33(27)13-12-24(28)34)32(2)26(36)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H2,28,34)(H,30,31,35)
InChIKeyFUUMUCYFYLYLQL-UHFFFAOYSA-N
XLogP4.47
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.47
H-Bond Donors ≤ 52
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-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 25190531) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is Cc1ncc(-c2ccc(C(=O)Nc3nc4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)o1.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is FUUMUCYFYLYLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4S/c1-16-29-15-21(37-16)22-10-11-23(38-22)25(35)31-27-30-19-14-18(8-9-20(19)33(27)13-12-24(28)34)32(2)26(36)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H2,28,34)(H,30,31,35).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 528.59 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 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-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 25190531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).