N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide

C25H22F2N4O2S — CID 55971085

IUPACN-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)Nc1ccc2nc(-c3cc(F)ccc3F)[nH]c2c1
InChIInChI=1S/C25H22F2N4O2S/c1-14(2)28-23(32)13-34-22-6-4-3-5-17(22)25(33)29-16-8-10-20-21(12-16)31-24(30-20)18-11-15(26)7-9-19(18)27/h3-12,14H,13H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)
InChIKeyRMAMSHDXWDJKRH-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.38
Rot. Bonds7

About N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide

N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide (PubChem CID 55971085) has the molecular formula C25H22F2N4O2S and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
PubChem CID55971085
Molecular FormulaC25H22F2N4O2S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC NameN-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)Nc1ccc2nc(-c3cc(F)ccc3F)[nH]c2c1
InChIInChI=1S/C25H22F2N4O2S/c1-14(2)28-23(32)13-34-22-6-4-3-5-17(22)25(33)29-16-8-10-20-21(12-16)31-24(30-20)18-11-15(26)7-9-19(18)27/h3-12,14H,13H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)
InChIKeyRMAMSHDXWDJKRH-UHFFFAOYSA-N
XLogP5.38
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The IUPAC name of N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide (CID 55971085) is N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide.
What is the SMILES notation for N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The canonical SMILES for N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide is CC(C)NC(=O)CSc1ccccc1C(=O)Nc1ccc2nc(-c3cc(F)ccc3F)[nH]c2c1.
What is the InChIKey of N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The InChIKey is RMAMSHDXWDJKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2S/c1-14(2)28-23(32)13-34-22-6-4-3-5-17(22)25(33)29-16-8-10-20-21(12-16)31-24(30-20)18-11-15(26)7-9-19(18)27/h3-12,14H,13H2,1-2H3,(H,28,32)(H,29,33)(H,30,31).
What are the key properties of N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide has a molecular weight of 480.54 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide is sourced from PubChem (CID 55971085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).