(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

C18H15F2N5O2S — CID 33249136

IUPAC(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESC[C@H](Sc1nc2ccccc2n1C(F)F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H15F2N5O2S/c1-9(15(26)21-10-6-7-11-13(8-10)23-17(27)22-11)28-18-24-12-4-2-3-5-14(12)25(18)16(19)20/h2-9,16H,1H3,(H,21,26)(H2,22,23,27)/t9-/m0/s1
InChIKeyFTJMEPCWUGCZQL-VIFPVBQESA-N
MW403.41 g/mol
LogP3.72
Rot. Bonds5

About (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 33249136) has the molecular formula C18H15F2N5O2S and a molecular weight of 403.41 g/mol. Its IUPAC name is (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
PubChem CID33249136
Molecular FormulaC18H15F2N5O2S
Molecular Weight403.41 g/mol
Exact Mass403.09
IUPAC Name(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESC[C@H](Sc1nc2ccccc2n1C(F)F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H15F2N5O2S/c1-9(15(26)21-10-6-7-11-13(8-10)23-17(27)22-11)28-18-24-12-4-2-3-5-14(12)25(18)16(19)20/h2-9,16H,1H3,(H,21,26)(H2,22,23,27)/t9-/m0/s1
InChIKeyFTJMEPCWUGCZQL-VIFPVBQESA-N
XLogP3.72
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 51280107
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 46574997
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 24558855
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46623360
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8977933
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 40821848
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 51236618
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46660249
(2S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide
CID 41118790
N-(tert-butylcarbamoyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 51280153
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8948756
2-(4-acetamidophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46630247

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 33249136) is (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is C[C@H](Sc1nc2ccccc2n1C(F)F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The InChIKey is FTJMEPCWUGCZQL-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15F2N5O2S/c1-9(15(26)21-10-6-7-11-13(8-10)23-17(27)22-11)28-18-24-12-4-2-3-5-14(12)25(18)16(19)20/h2-9,16H,1H3,(H,21,26)(H2,22,23,27)/t9-/m0/s1.
What are the key properties of (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 403.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 33249136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).