2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide

C30H31Cl2FN6O4S2 — CID 134411231

IUPAC2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide
SMILESCN(C)S(=O)(=O)NC(=O)c1cc(F)c2nc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C30H31Cl2FN6O4S2/c1-38(2)45(41,42)37-29(40)16-10-23(33)27-24(11-16)44-30(35-27)39-18-8-9-19(39)13-17(12-18)34-14-20-26(36-43-28(20)15-6-7-15)25-21(31)4-3-5-22(25)32/h3-5,10-11,15,17-19,34H,6-9,12-14H2,1-2H3,(H,37,40)
InChIKeyAPJWCNYYPNUKSZ-UHFFFAOYSA-N
MW693.65 g/mol
LogP6.10
Rot. Bonds9

About 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide (PubChem CID 134411231) has the molecular formula C30H31Cl2FN6O4S2 and a molecular weight of 693.65 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide
PubChem CID134411231
Molecular FormulaC30H31Cl2FN6O4S2
Molecular Weight693.65 g/mol
Exact Mass692.12
IUPAC Name2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide
SMILESCN(C)S(=O)(=O)NC(=O)c1cc(F)c2nc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C30H31Cl2FN6O4S2/c1-38(2)45(41,42)37-29(40)16-10-23(33)27-24(11-16)44-30(35-27)39-18-8-9-19(39)13-17(12-18)34-14-20-26(36-43-28(20)15-6-7-15)25-21(31)4-3-5-22(25)32/h3-5,10-11,15,17-19,34H,6-9,12-14H2,1-2H3,(H,37,40)
InChIKeyAPJWCNYYPNUKSZ-UHFFFAOYSA-N
XLogP6.10
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.65
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid
CID 134416622
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411303
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
CID 134411273
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-N-piperidin-1-ylsulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411289
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411205
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-7-methyl-N-piperidin-1-ylsulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411291
2-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-cyclopropylsulfonyl-4-fluoro-1,3-benzothiazole-6-carboxamide
CID 139345161
[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]methanol;methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
CID 162076841
[(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 134284823
methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 59054314
methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 134416929
2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 59054383

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide (CID 134411231) is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide is CN(C)S(=O)(=O)NC(=O)c1cc(F)c2nc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.
What is the InChIKey of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide?
The InChIKey is APJWCNYYPNUKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2FN6O4S2/c1-38(2)45(41,42)37-29(40)16-10-23(33)27-24(11-16)44-30(35-27)39-18-8-9-19(39)13-17(12-18)34-14-20-26(36-43-28(20)15-6-7-15)25-21(31)4-3-5-22(25)32/h3-5,10-11,15,17-19,34H,6-9,12-14H2,1-2H3,(H,37,40).
What are the key properties of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide?
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide has a molecular weight of 693.65 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(dimethylsulfamoyl)-4-fluoro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 134411231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).