N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide

C29H29N5O2 — CID 139536039

IUPACN-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(CNC(=O)c1ccno1)Cc1ccc(C)cc1
InChIInChI=1S/C29H29N5O2/c1-20-7-11-22(12-8-20)17-24(18-31-28(35)27-15-16-32-36-27)34-26-6-4-3-5-25(26)33(29(34)30)19-23-13-9-21(2)10-14-23/h3-16,24,30H,17-19H2,1-2H3,(H,31,35)/b30-29-
InChIKeyBKNIVGUYEGLONT-FLWNBWAVSA-N
MW479.58 g/mol
LogP4.79
Rot. Bonds8

About N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide

N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide (PubChem CID 139536039) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide
PubChem CID139536039
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC NameN-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(CNC(=O)c1ccno1)Cc1ccc(C)cc1
InChIInChI=1S/C29H29N5O2/c1-20-7-11-22(12-8-20)17-24(18-31-28(35)27-15-16-32-36-27)34-26-6-4-3-5-25(26)33(29(34)30)19-23-13-9-21(2)10-14-23/h3-16,24,30H,17-19H2,1-2H3,(H,31,35)/b30-29-
InChIKeyBKNIVGUYEGLONT-FLWNBWAVSA-N
XLogP4.79
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide (CID 139536039) is N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide is [H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(CNC(=O)c1ccno1)Cc1ccc(C)cc1.
What is the InChIKey of N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide?
The InChIKey is BKNIVGUYEGLONT-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-20-7-11-22(12-8-20)17-24(18-31-28(35)27-15-16-32-36-27)34-26-6-4-3-5-25(26)33(29(34)30)19-23-13-9-21(2)10-14-23/h3-16,24,30H,17-19H2,1-2H3,(H,31,35)/b30-29-.
What are the key properties of N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide?
N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 139536039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).