2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine

C27H25FN4OS — CID 67005219

IUPAC2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C(C)C)ccc1-c1cnc(C)s1
InChIInChI=1S/C27H25FN4OS/c1-16(2)32-23-7-5-6-22(26(23)31-27(32)18-8-10-19(28)11-9-18)30-20-12-13-21(24(14-20)33-4)25-15-29-17(3)34-25/h5-16,30H,1-4H3
InChIKeyWQMDYVNOSMSGJW-UHFFFAOYSA-N
MW472.59 g/mol
LogP7.61
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine

2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine (PubChem CID 67005219) has the molecular formula C27H25FN4OS and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine
PubChem CID67005219
Molecular FormulaC27H25FN4OS
Molecular Weight472.59 g/mol
Exact Mass472.17
IUPAC Name2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C(C)C)ccc1-c1cnc(C)s1
InChIInChI=1S/C27H25FN4OS/c1-16(2)32-23-7-5-6-22(26(23)31-27(32)18-8-10-19(28)11-9-18)30-20-12-13-21(24(14-20)33-4)25-15-29-17(3)34-25/h5-16,30H,1-4H3
InChIKeyWQMDYVNOSMSGJW-UHFFFAOYSA-N
XLogP7.61
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine (CID 67005219) is 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine is COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C(C)C)ccc1-c1cnc(C)s1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine?
The InChIKey is WQMDYVNOSMSGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4OS/c1-16(2)32-23-7-5-6-22(26(23)31-27(32)18-8-10-19(28)11-9-18)30-20-12-13-21(24(14-20)33-4)25-15-29-17(3)34-25/h5-16,30H,1-4H3.
What are the key properties of 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine?
2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine has a molecular weight of 472.59 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine is sourced from PubChem (CID 67005219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).