5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine

C48H38F2N10S2 — CID 155371071

IUPAC5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine
SMILESCCc1ncc(CNc2cnc(-c3cc(C)c(F)c(-c4cc(-c5cc(NCc6cnc[nH]6)cnc5-c5ccc(F)c(C)c5)cc5scnc45)c3)c(-c3ccc4ncsc4c3)c2)[nH]1
InChIInChI=1S/C48H38F2N10S2/c1-4-44-54-22-35(60-44)21-53-32-15-36(28-6-8-41-42(13-28)61-24-58-41)47(56-19-32)31-10-27(3)45(50)38(12-31)39-11-30(14-43-48(39)59-25-62-43)37-16-33(52-20-34-17-51-23-57-34)18-55-46(37)29-5-7-40(49)26(2)9-29/h5-19,22-25,52-53H,4,20-21H2,1-3H3,(H,51,57)(H,54,60)
InChIKeyUUNKYJWRRUBJGZ-UHFFFAOYSA-N
MW857.03 g/mol
LogP12.16
Rot. Bonds12

About 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine

5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine (PubChem CID 155371071) has the molecular formula C48H38F2N10S2 and a molecular weight of 857.03 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine
PubChem CID155371071
Molecular FormulaC48H38F2N10S2
Molecular Weight857.03 g/mol
Exact Mass856.27
IUPAC Name5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine
SMILESCCc1ncc(CNc2cnc(-c3cc(C)c(F)c(-c4cc(-c5cc(NCc6cnc[nH]6)cnc5-c5ccc(F)c(C)c5)cc5scnc45)c3)c(-c3ccc4ncsc4c3)c2)[nH]1
InChIInChI=1S/C48H38F2N10S2/c1-4-44-54-22-35(60-44)21-53-32-15-36(28-6-8-41-42(13-28)61-24-58-41)47(56-19-32)31-10-27(3)45(50)38(12-31)39-11-30(14-43-48(39)59-25-62-43)37-16-33(52-20-34-17-51-23-57-34)18-55-46(37)29-5-7-40(49)26(2)9-29/h5-19,22-25,52-53H,4,20-21H2,1-3H3,(H,51,57)(H,54,60)
InChIKeyUUNKYJWRRUBJGZ-UHFFFAOYSA-N
XLogP12.16
TPSA132.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.03
LogP ≤ 512.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine (CID 155371071) is 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine is CCc1ncc(CNc2cnc(-c3cc(C)c(F)c(-c4cc(-c5cc(NCc6cnc[nH]6)cnc5-c5ccc(F)c(C)c5)cc5scnc45)c3)c(-c3ccc4ncsc4c3)c2)[nH]1.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine?
The InChIKey is UUNKYJWRRUBJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38F2N10S2/c1-4-44-54-22-35(60-44)21-53-32-15-36(28-6-8-41-42(13-28)61-24-58-41)47(56-19-32)31-10-27(3)45(50)38(12-31)39-11-30(14-43-48(39)59-25-62-43)37-16-33(52-20-34-17-51-23-57-34)18-55-46(37)29-5-7-40(49)26(2)9-29/h5-19,22-25,52-53H,4,20-21H2,1-3H3,(H,51,57)(H,54,60).
What are the key properties of 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine has a molecular weight of 857.03 g/mol, XLogP of 12.16, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-6-[4-fluoro-3-[6-[2-(4-fluoro-3-methylphenyl)-5-(1H-imidazol-5-ylmethylamino)-3-pyridinyl]-1,3-benzothiazol-4-yl]-5-methylphenyl]pyridin-3-amine is sourced from PubChem (CID 155371071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).