N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide

C22H23N5O3 — CID 162033380

IUPACN-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide
SMILESCCC(=O)NCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccccc3o1)n2C
InChIInChI=1S/C22H23N5O3/c1-3-20(29)23-12-6-8-18(28)14-10-11-17-16(13-14)24-21(27(17)2)26-22-25-15-7-4-5-9-19(15)30-22/h4-5,7,9-11,13H,3,6,8,12H2,1-2H3,(H,23,29)(H,24,25,26)
InChIKeyYWIGHVCPVOFFEB-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.95
Rot. Bonds8

About N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide

N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide (PubChem CID 162033380) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide
PubChem CID162033380
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide
SMILESCCC(=O)NCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccccc3o1)n2C
InChIInChI=1S/C22H23N5O3/c1-3-20(29)23-12-6-8-18(28)14-10-11-17-16(13-14)24-21(27(17)2)26-22-25-15-7-4-5-9-19(15)30-22/h4-5,7,9-11,13H,3,6,8,12H2,1-2H3,(H,23,29)(H,24,25,26)
InChIKeyYWIGHVCPVOFFEB-UHFFFAOYSA-N
XLogP3.95
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 155083774
2-(1,3-benzoxazol-2-ylamino)-N-(2-hydroxypropoxy)-1-methylbenzimidazole-5-carboxamide
CID 155083808
2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 155083668
N-(2-aminoethyl)-2-(dimethylamino)acetamide;2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid;2-(1,3-benzoxazol-2-ylamino)-1-methyl-N-[2-(propanoylamino)ethyl]benzimidazole-5-carboxamide;tert-butyl N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]carbamate;2-(dimethylamino)acetic acid
CID 158528325
2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155093886
1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone
CID 159959596
ethyl 2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate
CID 155083767
ethyl 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate
CID 155083762
N-(2-methoxyethyl)-1-methyl-2-([1,3]oxazolo[5,4-b]pyridin-2-ylamino)benzimidazole-5-carboxamide
CID 155083567
2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 155083824
1-methyl-N-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
CID 155083834
2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide
CID 155607715

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide?
The IUPAC name of N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide (CID 162033380) is N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide.
What is the SMILES notation for N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide?
The canonical SMILES for N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide is CCC(=O)NCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccccc3o1)n2C.
What is the InChIKey of N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide?
The InChIKey is YWIGHVCPVOFFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-3-20(29)23-12-6-8-18(28)14-10-11-17-16(13-14)24-21(27(17)2)26-22-25-15-7-4-5-9-19(15)30-22/h4-5,7,9-11,13H,3,6,8,12H2,1-2H3,(H,23,29)(H,24,25,26).
What are the key properties of N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide?
N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide has a molecular weight of 405.46 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide is sourced from PubChem (CID 162033380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).