5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one

C29H21F2N5O2S — CID 72699641

IUPAC5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one
SMILESO=c1ccc(-c2ccc3nc(Cc4csc(-c5cccnc5)n4)n(Cc4ccccc4OC(F)F)c3c2)c[nH]1
InChIInChI=1S/C29H21F2N5O2S/c30-29(31)38-25-6-2-1-4-21(25)16-36-24-12-18(19-8-10-27(37)33-15-19)7-9-23(24)35-26(36)13-22-17-39-28(34-22)20-5-3-11-32-14-20/h1-12,14-15,17,29H,13,16H2,(H,33,37)
InChIKeyQECYVOUZYVFDEV-UHFFFAOYSA-N
MW541.58 g/mol
LogP6.15
Rot. Bonds8

About 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one

5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one (PubChem CID 72699641) has the molecular formula C29H21F2N5O2S and a molecular weight of 541.58 g/mol. Its IUPAC name is 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one
PubChem CID72699641
Molecular FormulaC29H21F2N5O2S
Molecular Weight541.58 g/mol
Exact Mass541.14
IUPAC Name5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one
SMILESO=c1ccc(-c2ccc3nc(Cc4csc(-c5cccnc5)n4)n(Cc4ccccc4OC(F)F)c3c2)c[nH]1
InChIInChI=1S/C29H21F2N5O2S/c30-29(31)38-25-6-2-1-4-21(25)16-36-24-12-18(19-8-10-27(37)33-15-19)7-9-23(24)35-26(36)13-22-17-39-28(34-22)20-5-3-11-32-14-20/h1-12,14-15,17,29H,13,16H2,(H,33,37)
InChIKeyQECYVOUZYVFDEV-UHFFFAOYSA-N
XLogP6.15
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one (CID 72699641) is 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one is O=c1ccc(-c2ccc3nc(Cc4csc(-c5cccnc5)n4)n(Cc4ccccc4OC(F)F)c3c2)c[nH]1.
What is the InChIKey of 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one?
The InChIKey is QECYVOUZYVFDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N5O2S/c30-29(31)38-25-6-2-1-4-21(25)16-36-24-12-18(19-8-10-27(37)33-15-19)7-9-23(24)35-26(36)13-22-17-39-28(34-22)20-5-3-11-32-14-20/h1-12,14-15,17,29H,13,16H2,(H,33,37).
What are the key properties of 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one?
5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one has a molecular weight of 541.58 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one is sourced from PubChem (CID 72699641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).