2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile

C33H37F2N7OS — CID 167601524

IUPAC2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile
SMILESCC(C)N1CCOc2c(F)cc(-c3c(F)cnc(Cc4ccc5sc(N6CCN(CCN(C)C)CC6)nc5c4)c3C#N)cc21
InChIInChI=1S/C33H37F2N7OS/c1-21(2)42-13-14-43-32-25(34)17-23(18-29(32)42)31-24(19-36)27(37-20-26(31)35)15-22-5-6-30-28(16-22)38-33(44-30)41-11-9-40(10-12-41)8-7-39(3)4/h5-6,16-18,20-21H,7-15H2,1-4H3
InChIKeyJULYHKWMXDSUCQ-UHFFFAOYSA-N
MW617.77 g/mol
LogP5.39
Rot. Bonds8

About 2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile

2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile (PubChem CID 167601524) has the molecular formula C33H37F2N7OS and a molecular weight of 617.77 g/mol. Its IUPAC name is 2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile
PubChem CID167601524
Molecular FormulaC33H37F2N7OS
Molecular Weight617.77 g/mol
Exact Mass617.27
IUPAC Name2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile
SMILESCC(C)N1CCOc2c(F)cc(-c3c(F)cnc(Cc4ccc5sc(N6CCN(CCN(C)C)CC6)nc5c4)c3C#N)cc21
InChIInChI=1S/C33H37F2N7OS/c1-21(2)42-13-14-43-32-25(34)17-23(18-29(32)42)31-24(19-36)27(37-20-26(31)35)15-22-5-6-30-28(16-22)38-33(44-30)41-11-9-40(10-12-41)8-7-39(3)4/h5-6,16-18,20-21H,7-15H2,1-4H3
InChIKeyJULYHKWMXDSUCQ-UHFFFAOYSA-N
XLogP5.39
TPSA71.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile (CID 167601524) is 2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile is CC(C)N1CCOc2c(F)cc(-c3c(F)cnc(Cc4ccc5sc(N6CCN(CCN(C)C)CC6)nc5c4)c3C#N)cc21.
What is the InChIKey of 2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile?
The InChIKey is JULYHKWMXDSUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N7OS/c1-21(2)42-13-14-43-32-25(34)17-23(18-29(32)42)31-24(19-36)27(37-20-26(31)35)15-22-5-6-30-28(16-22)38-33(44-30)41-11-9-40(10-12-41)8-7-39(3)4/h5-6,16-18,20-21H,7-15H2,1-4H3.
What are the key properties of 2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile?
2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile has a molecular weight of 617.77 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-benzothiazol-5-yl]methyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 167601524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).