5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole

C120H115F2N17OS — CID 158770403

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole
SMILESCc1cc(-c2ncc(NC3CCN(C)CC3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3cnccc3c2)ccc1F.Cc1cccc(-c2ncccc2-c2ccc3cnccc3c2)c1.Cc1cccc(-c2ncccc2-c2ccc3ncn(CCCN4CCN(C)CC4)c3c2)c1.Cc1cccc(-c2ncccc2-c2ccc3ncn(CCCN4CCOCC4)c3c2)c1
InChIInChI=1S/C27H31N5.C26H28N4O.C25H25FN4S.C21H15FN2.C21H16N2/c1-21-6-3-7-23(18-21)27-24(8-4-11-28-27)22-9-10-25-26(19-22)32(20-29-25)13-5-12-31-16-14-30(2)15-17-31;1-20-5-2-6-22(17-20)26-23(7-3-10-27-26)21-8-9-24-25(18-21)30(19-28-24)12-4-11-29-13-15-31-16-14-29;1-16-11-18(3-5-22(16)26)25-21(17-4-6-23-24(12-17)31-15-28-23)13-20(14-27-25)29-19-7-9-30(2)10-8-19;1-14-11-17(6-7-20(14)22)21-19(3-2-9-24-21)16-4-5-18-13-23-10-8-15(18)12-16;1-15-4-2-5-18(12-15)21-20(6-3-10-23-21)17-7-8-19-14-22-11-9-16(19)13-17/h3-4,6-11,18-20H,5,12-17H2,1-2H3;2-3,5-10,17-19H,4,11-16H2,1H3;3-6,11-15,19,29H,7-10H2,1-2H3;2-13H,1H3;2-14H,1H3
InChIKeyIPUGDZVCCGBNAH-UHFFFAOYSA-N
MW1881.42 g/mol
LogP26.17
Rot. Bonds20

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole (PubChem CID 158770403) has the molecular formula C120H115F2N17OS and a molecular weight of 1881.42 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole
PubChem CID158770403
Molecular FormulaC120H115F2N17OS
Molecular Weight1881.42 g/mol
Exact Mass1879.92
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole
SMILESCc1cc(-c2ncc(NC3CCN(C)CC3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3cnccc3c2)ccc1F.Cc1cccc(-c2ncccc2-c2ccc3cnccc3c2)c1.Cc1cccc(-c2ncccc2-c2ccc3ncn(CCCN4CCN(C)CC4)c3c2)c1.Cc1cccc(-c2ncccc2-c2ccc3ncn(CCCN4CCOCC4)c3c2)c1
InChIInChI=1S/C27H31N5.C26H28N4O.C25H25FN4S.C21H15FN2.C21H16N2/c1-21-6-3-7-23(18-21)27-24(8-4-11-28-27)22-9-10-25-26(19-22)32(20-29-25)13-5-12-31-16-14-30(2)15-17-31;1-20-5-2-6-22(17-20)26-23(7-3-10-27-26)21-8-9-24-25(18-21)30(19-28-24)12-4-11-29-13-15-31-16-14-29;1-16-11-18(3-5-22(16)26)25-21(17-4-6-23-24(12-17)31-15-28-23)13-20(14-27-25)29-19-7-9-30(2)10-8-19;1-14-11-17(6-7-20(14)22)21-19(3-2-9-24-21)16-4-5-18-13-23-10-8-15(18)12-16;1-15-4-2-5-18(12-15)21-20(6-3-10-23-21)17-7-8-19-14-22-11-9-16(19)13-17/h3-4,6-11,18-20H,5,12-17H2,1-2H3;2-3,5-10,17-19H,4,11-16H2,1H3;3-6,11-15,19,29H,7-10H2,1-2H3;2-13H,1H3;2-14H,1H3
InChIKeyIPUGDZVCCGBNAH-UHFFFAOYSA-N
XLogP26.17
TPSA172.98 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms141
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001881.42
LogP ≤ 526.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole (CID 158770403) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole is Cc1cc(-c2ncc(NC3CCN(C)CC3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3cnccc3c2)ccc1F.Cc1cccc(-c2ncccc2-c2ccc3cnccc3c2)c1.Cc1cccc(-c2ncccc2-c2ccc3ncn(CCCN4CCN(C)CC4)c3c2)c1.Cc1cccc(-c2ncccc2-c2ccc3ncn(CCCN4CCOCC4)c3c2)c1.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole?
The InChIKey is IPUGDZVCCGBNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5.C26H28N4O.C25H25FN4S.C21H15FN2.C21H16N2/c1-21-6-3-7-23(18-21)27-24(8-4-11-28-27)22-9-10-25-26(19-22)32(20-29-25)13-5-12-31-16-14-30(2)15-17-31;1-20-5-2-6-22(17-20)26-23(7-3-10-27-26)21-8-9-24-25(18-21)30(19-28-24)12-4-11-29-13-15-31-16-14-29;1-16-11-18(3-5-22(16)26)25-21(17-4-6-23-24(12-17)31-15-28-23)13-20(14-27-25)29-19-7-9-30(2)10-8-19;1-14-11-17(6-7-20(14)22)21-19(3-2-9-24-21)16-4-5-18-13-23-10-8-15(18)12-16;1-15-4-2-5-18(12-15)21-20(6-3-10-23-21)17-7-8-19-14-22-11-9-16(19)13-17/h3-4,6-11,18-20H,5,12-17H2,1-2H3;2-3,5-10,17-19H,4,11-16H2,1H3;3-6,11-15,19,29H,7-10H2,1-2H3;2-13H,1H3;2-14H,1H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole has a molecular weight of 1881.42 g/mol, XLogP of 26.17, 20 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinoline;4-[3-[6-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-1-yl]propyl]morpholine;6-[2-(3-methylphenyl)-3-pyridinyl]isoquinoline;6-[2-(3-methylphenyl)-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole is sourced from PubChem (CID 158770403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).