1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

C23H25F2N3O3S — CID 175457208

IUPAC1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCSC3)cc21
InChIInChI=1S/C23H25F2N3O3S/c1-14(2)27-19-11-15(20(29)26-23(3)9-10-32-13-23)7-8-18(19)28(22(27)30)16-5-4-6-17(12-16)31-21(24)25/h4-8,11-12,14,21H,9-10,13H2,1-3H3,(H,26,29)
InChIKeyPTWGXHNKSCZADJ-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.60
Rot. Bonds6

About 1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 175457208) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID175457208
Molecular FormulaC23H25F2N3O3S
Molecular Weight461.53 g/mol
Exact Mass461.16
IUPAC Name1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCSC3)cc21
InChIInChI=1S/C23H25F2N3O3S/c1-14(2)27-19-11-15(20(29)26-23(3)9-10-32-13-23)7-8-18(19)28(22(27)30)16-5-4-6-17(12-16)31-21(24)25/h4-8,11-12,14,21H,9-10,13H2,1-3H3,(H,26,29)
InChIKeyPTWGXHNKSCZADJ-UHFFFAOYSA-N
XLogP4.60
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457154
1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457159
N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide
CID 163242183
1-[3-(difluoromethoxy)phenyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 164735102
3-[(2S)-butan-2-yl]-1-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200523
1-[5-(difluoromethoxy)-3-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 174231258
3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 163200596
1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 163200527
1-[3-(1-fluoroethoxy)phenyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 165031529
3-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
CID 163200580
1-[3-(2,2-difluoroethoxy)phenyl]-3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200548
1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
CID 164949672

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (CID 175457208) is 1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is CC(C)n1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCSC3)cc21.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is PTWGXHNKSCZADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-14(2)27-19-11-15(20(29)26-23(3)9-10-32-13-23)7-8-18(19)28(22(27)30)16-5-4-6-17(12-16)31-21(24)25/h4-8,11-12,14,21H,9-10,13H2,1-3H3,(H,26,29).
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 175457208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).