6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one

C27H27FN8OS — CID 177184512

IUPAC6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one
SMILESCc1ncc(-c2cc3nc(-c4cncn4C)n(-c4cc(NC(C)C)c5c(c4)n(C)c(=O)n5C)c3cc2F)s1
InChIInChI=1S/C27H27FN8OS/c1-14(2)31-20-7-16(8-22-25(20)35(6)27(37)34(22)5)36-21-10-18(28)17(24-12-30-15(3)38-24)9-19(21)32-26(36)23-11-29-13-33(23)4/h7-14,31H,1-6H3
InChIKeyOZTZZLOEYCVBMR-UHFFFAOYSA-N
MW530.63 g/mol
LogP5.01
Rot. Bonds5

About 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one (PubChem CID 177184512) has the molecular formula C27H27FN8OS and a molecular weight of 530.63 g/mol. Its IUPAC name is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one.

Molecular Properties

Compound Name6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one
PubChem CID177184512
Molecular FormulaC27H27FN8OS
Molecular Weight530.63 g/mol
Exact Mass530.20
IUPAC Name6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one
SMILESCc1ncc(-c2cc3nc(-c4cncn4C)n(-c4cc(NC(C)C)c5c(c4)n(C)c(=O)n5C)c3cc2F)s1
InChIInChI=1S/C27H27FN8OS/c1-14(2)31-20-7-16(8-22-25(20)35(6)27(37)34(22)5)36-21-10-18(28)17(24-12-30-15(3)38-24)9-19(21)32-26(36)23-11-29-13-33(23)4/h7-14,31H,1-6H3
InChIKeyOZTZZLOEYCVBMR-UHFFFAOYSA-N
XLogP5.01
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one?
The IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one (CID 177184512) is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one.
What is the SMILES notation for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one?
The canonical SMILES for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one is Cc1ncc(-c2cc3nc(-c4cncn4C)n(-c4cc(NC(C)C)c5c(c4)n(C)c(=O)n5C)c3cc2F)s1.
What is the InChIKey of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one?
The InChIKey is OZTZZLOEYCVBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8OS/c1-14(2)31-20-7-16(8-22-25(20)35(6)27(37)34(22)5)36-21-10-18(28)17(24-12-30-15(3)38-24)9-19(21)32-26(36)23-11-29-13-33(23)4/h7-14,31H,1-6H3.
What are the key properties of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one?
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one has a molecular weight of 530.63 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one is sourced from PubChem (CID 177184512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).