N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide

C24H23N5O3S — CID 66658543

IUPACN-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)N(N)c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C24H23N5O3S/c1-33-18-10-7-16(8-11-18)23(31)28-21(15-5-3-2-4-6-15)22(30)24(32)29(25)17-9-12-19-20(13-17)27-14-26-19/h2-14,21-22,30H,25H2,1H3,(H,26,27)(H,28,31)
InChIKeyNZFZPPQROAZNQF-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.02
Rot. Bonds7

About N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide

N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide (PubChem CID 66658543) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide
PubChem CID66658543
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC NameN-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)N(N)c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C24H23N5O3S/c1-33-18-10-7-16(8-11-18)23(31)28-21(15-5-3-2-4-6-15)22(30)24(32)29(25)17-9-12-19-20(13-17)27-14-26-19/h2-14,21-22,30H,25H2,1H3,(H,26,27)(H,28,31)
InChIKeyNZFZPPQROAZNQF-UHFFFAOYSA-N
XLogP3.02
TPSA124.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methoxybenzamide
CID 66658032
N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide
CID 66658405
N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 66658536
N-[3-[amino(3H-benzimidazol-5-yl)amino]-1-(3,5-dimethoxyphenyl)-2-hydroxy-3-oxopropyl]-4-propan-2-ylbenzamide
CID 66658308
[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-benzylcarbamic acid
CID 66658239
N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide
CID 71980141
N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide
CID 93185873
N-[(1R)-1-(3-benzamidophenyl)ethyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 31869991
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
CID 24700991
N-(1-phenylpropan-2-yl)-3H-benzimidazole-5-carboxamide
CID 63012845
N-[(S)-phenyl(thiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 27885939
N-(2-hydroxy-3-oxo-1-phenylbutyl)benzamide
CID 71218694

Frequently Asked Questions

What is the IUPAC name of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide (CID 66658543) is N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NC(c2ccccc2)C(O)C(=O)N(N)c2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide?
The InChIKey is NZFZPPQROAZNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-33-18-10-7-16(8-11-18)23(31)28-21(15-5-3-2-4-6-15)22(30)24(32)29(25)17-9-12-19-20(13-17)27-14-26-19/h2-14,21-22,30H,25H2,1H3,(H,26,27)(H,28,31).
What are the key properties of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide?
N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide has a molecular weight of 461.55 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 66658543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).