N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide

C22H20N6O3S — CID 25190512

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cscn1)n2CCC(N)=O
InChIInChI=1S/C22H20N6O3S/c1-27(21(31)14-5-3-2-4-6-14)15-7-8-18-16(11-15)25-22(28(18)10-9-19(23)29)26-20(30)17-12-32-13-24-17/h2-8,11-13H,9-10H2,1H3,(H2,23,29)(H,25,26,30)
InChIKeyOLLABBDDBLUFLY-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.90
Rot. Bonds7

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 25190512) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID25190512
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cscn1)n2CCC(N)=O
InChIInChI=1S/C22H20N6O3S/c1-27(21(31)14-5-3-2-4-6-14)15-7-8-18-16(11-15)25-22(28(18)10-9-19(23)29)26-20(30)17-12-32-13-24-17/h2-8,11-13H,9-10H2,1H3,(H2,23,29)(H,25,26,30)
InChIKeyOLLABBDDBLUFLY-UHFFFAOYSA-N
XLogP2.90
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide (CID 25190512) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cscn1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is OLLABBDDBLUFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-27(21(31)14-5-3-2-4-6-14)15-7-8-18-16(11-15)25-22(28(18)10-9-19(23)29)26-20(30)17-12-32-13-24-17/h2-8,11-13H,9-10H2,1H3,(H2,23,29)(H,25,26,30).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25190512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).