5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide — IUPAC name, SMILES, InChIKey & properties

Name: 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide (PubChem CID 160521433) has the molecular formula C86H74F3N11O4S3 and a molecular weight of 1478.81 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide.

Molecular Properties

Compound Name	5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide
PubChem CID	160521433
Molecular Formula	C86H74F3N11O4S3
Molecular Weight	1478.81 g/mol
Exact Mass	1477.50
IUPAC Name	5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide
SMILES	Cc1cc(-c2ncc(NCc3ccc(C)c(OCC(N)=O)c3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncc(NCc3ccc(N4CCOCC4)cc3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O
InChI	InChI=1S/C30H27FN4OS.C29H25FN4O2S.C27H22FN3OS/c1-20-14-23(4-8-27(20)31)30-26(22-5-9-28-29(15-22)37-19-34-28)16-24(18-33-30)32-17-21-2-6-25(7-3-21)35-10-12-36-13-11-35;1-17-3-4-19(10-26(17)36-15-28(31)35)13-32-22-12-23(20-6-8-25-27(11-20)37-16-34-25)29(33-14-22)21-5-7-24(30)18(2)9-21;1-16-10-20(4-6-23(16)28)27-22(19-5-7-24-26(11-19)33-15-31-24)12-21(14-30-27)29-13-18-3-8-25(32)17(2)9-18/h2-9,14-16,18-19,32H,10-13,17H2,1H3;3-12,14,16,32H,13,15H2,1-2H3,(H2,31,35);3-12,14-15,29,32H,13H2,1-2H3
InChIKey	QUHZQHWSWWONJO-UHFFFAOYSA-N
XLogP	20.28
TPSA	198.45 Å²
H-Bond Donors	5
H-Bond Acceptors	17
Rotatable Bonds	19
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.81
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide?

The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide (CID 160521433) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide.

What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide?

The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide is Cc1cc(-c2ncc(NCc3ccc(C)c(OCC(N)=O)c3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(-c2ncc(NCc3ccc(N4CCOCC4)cc3)cc2-c2ccc3ncsc3c2)ccc1F.Cc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1O.

What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide?

The InChIKey is QUHZQHWSWWONJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4OS.C29H25FN4O2S.C27H22FN3OS/c1-20-14-23(4-8-27(20)31)30-26(22-5-9-28-29(15-22)37-19-34-28)16-24(18-33-30)32-17-21-2-6-25(7-3-21)35-10-12-36-13-11-35;1-17-3-4-19(10-26(17)36-15-28(31)35)13-32-22-12-23(20-6-8-25-27(11-20)37-16-34-25)29(33-14-22)21-5-7-24(30)18(2)9-21;1-16-10-20(4-6-23(16)28)27-22(19-5-7-24-26(11-19)33-15-31-24)12-21(14-30-27)29-13-18-3-8-25(32)17(2)9-18/h2-9,14-16,18-19,32H,10-13,17H2,1H3;3-12,14,16,32H,13,15H2,1-2H3,(H2,31,35);3-12,14-15,29,32H,13H2,1-2H3.

What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide?

Where does this data come from?

All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-3-amine;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol;2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]acetamide is sourced from PubChem (CID 160521433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).