6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one

C31H31FN4O3S — CID 177184549

IUPAC6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
SMILESCc1sccc1-c1nc2cc(C3=CCOCC3)c(F)cc2n1-c1cc(C2CCOCC2)c2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C31H31FN4O3S/c1-18-22(8-13-40-18)30-33-26-16-23(19-4-9-38-10-5-19)25(32)17-27(26)36(30)21-14-24(20-6-11-39-12-7-20)29-28(15-21)34(2)31(37)35(29)3/h4,8,13-17,20H,5-7,9-12H2,1-3H3
InChIKeyPXTNAIDYWZGPDI-UHFFFAOYSA-N
MW558.68 g/mol
LogP6.09
Rot. Bonds4

About 6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one

6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (PubChem CID 177184549) has the molecular formula C31H31FN4O3S and a molecular weight of 558.68 g/mol. Its IUPAC name is 6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.

Molecular Properties

Compound Name6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
PubChem CID177184549
Molecular FormulaC31H31FN4O3S
Molecular Weight558.68 g/mol
Exact Mass558.21
IUPAC Name6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
SMILESCc1sccc1-c1nc2cc(C3=CCOCC3)c(F)cc2n1-c1cc(C2CCOCC2)c2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C31H31FN4O3S/c1-18-22(8-13-40-18)30-33-26-16-23(19-4-9-38-10-5-19)25(32)17-27(26)36(30)21-14-24(20-6-11-39-12-7-20)29-28(15-21)34(2)31(37)35(29)3/h4,8,13-17,20H,5-7,9-12H2,1-3H3
InChIKeyPXTNAIDYWZGPDI-UHFFFAOYSA-N
XLogP6.09
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
The IUPAC name of 6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (CID 177184549) is 6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.
What is the SMILES notation for 6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
The canonical SMILES for 6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is Cc1sccc1-c1nc2cc(C3=CCOCC3)c(F)cc2n1-c1cc(C2CCOCC2)c2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
The InChIKey is PXTNAIDYWZGPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3S/c1-18-22(8-13-40-18)30-33-26-16-23(19-4-9-38-10-5-19)25(32)17-27(26)36(30)21-14-24(20-6-11-39-12-7-20)29-28(15-21)34(2)31(37)35(29)3/h4,8,13-17,20H,5-7,9-12H2,1-3H3.
What are the key properties of 6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one has a molecular weight of 558.68 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is sourced from PubChem (CID 177184549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).