N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C22H22N4O2S — CID 2115281

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCSCC[C@H](NC(=O)c1c(-c2ccccc2)noc1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H22N4O2S/c1-14-19(20(26-28-14)15-8-4-3-5-9-15)22(27)25-18(12-13-29-2)21-23-16-10-6-7-11-17(16)24-21/h3-11,18H,12-13H2,1-2H3,(H,23,24)(H,25,27)/t18-/m0/s1
InChIKeyNEZOCQQAKXIRSG-SFHVURJKSA-N
MW406.51 g/mol
LogP4.75
Rot. Bonds7

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 2115281) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID2115281
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCSCC[C@H](NC(=O)c1c(-c2ccccc2)noc1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H22N4O2S/c1-14-19(20(26-28-14)15-8-4-3-5-9-15)22(27)25-18(12-13-29-2)21-23-16-10-6-7-11-17(16)24-21/h3-11,18H,12-13H2,1-2H3,(H,23,24)(H,25,27)/t18-/m0/s1
InChIKeyNEZOCQQAKXIRSG-SFHVURJKSA-N
XLogP4.75
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 2115281) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is CSCC[C@H](NC(=O)c1c(-c2ccccc2)noc1C)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is NEZOCQQAKXIRSG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-19(20(26-28-14)15-8-4-3-5-9-15)22(27)25-18(12-13-29-2)21-23-16-10-6-7-11-17(16)24-21/h3-11,18H,12-13H2,1-2H3,(H,23,24)(H,25,27)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2115281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).