1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

C24H28F2N4O5S — CID 163200609

IUPAC1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cc(OCC(F)F)ccn2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C24H28F2N4O5S/c1-15(2)29-19-12-16(22(31)28-24(3)7-10-36(33,34)11-8-24)4-5-18(19)30(23(29)32)21-13-17(6-9-27-21)35-14-20(25)26/h4-6,9,12-13,15,20H,7-8,10-11,14H2,1-3H3,(H,28,31)
InChIKeyLPMLODUIWMOEAS-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.11
Rot. Bonds7

About 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 163200609) has the molecular formula C24H28F2N4O5S and a molecular weight of 522.57 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID163200609
Molecular FormulaC24H28F2N4O5S
Molecular Weight522.57 g/mol
Exact Mass522.17
IUPAC Name1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cc(OCC(F)F)ccn2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C24H28F2N4O5S/c1-15(2)29-19-12-16(22(31)28-24(3)7-10-36(33,34)11-8-24)4-5-18(19)30(23(29)32)21-13-17(6-9-27-21)35-14-20(25)26/h4-6,9,12-13,15,20H,7-8,10-11,14H2,1-3H3,(H,28,31)
InChIKeyLPMLODUIWMOEAS-UHFFFAOYSA-N
XLogP3.11
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (CID 163200609) is 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is CC(C)n1c(=O)n(-c2cc(OCC(F)F)ccn2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is LPMLODUIWMOEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O5S/c1-15(2)29-19-12-16(22(31)28-24(3)7-10-36(33,34)11-8-24)4-5-18(19)30(23(29)32)21-13-17(6-9-27-21)35-14-20(25)26/h4-6,9,12-13,15,20H,7-8,10-11,14H2,1-3H3,(H,28,31).
What are the key properties of 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 163200609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).