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

C33H35Cl2N5O4S2 — CID 134411303

IUPAC2-[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
SMILESCc1cc(C(=O)NS(=O)(=O)C2(C)CC2)cc2sc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)nc12
InChIInChI=1S/C33H35Cl2N5O4S2/c1-17-12-19(31(41)39-46(42,43)33(2)10-11-33)13-26-28(17)37-32(45-26)40-21-8-9-22(40)15-20(14-21)36-16-23-29(38-44-30(23)18-6-7-18)27-24(34)4-3-5-25(27)35/h3-5,12-13,18,20-22,36H,6-11,14-16H2,1-2H3,(H,39,41)
InChIKeyHDFXLVIEMPDVFL-UHFFFAOYSA-N
MW700.71 g/mol
LogP7.35
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]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-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]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide (PubChem CID 134411303) has the molecular formula C33H35Cl2N5O4S2 and a molecular weight of 700.71 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]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-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]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
PubChem CID134411303
Molecular FormulaC33H35Cl2N5O4S2
Molecular Weight700.71 g/mol
Exact Mass699.15
IUPAC Name2-[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
SMILESCc1cc(C(=O)NS(=O)(=O)C2(C)CC2)cc2sc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)nc12
InChIInChI=1S/C33H35Cl2N5O4S2/c1-17-12-19(31(41)39-46(42,43)33(2)10-11-33)13-26-28(17)37-32(45-26)40-21-8-9-22(40)15-20(14-21)36-16-23-29(38-44-30(23)18-6-7-18)27-24(34)4-3-5-25(27)35/h3-5,12-13,18,20-22,36H,6-11,14-16H2,1-2H3,(H,39,41)
InChIKeyHDFXLVIEMPDVFL-UHFFFAOYSA-N
XLogP7.35
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.71
LogP ≤ 57.35
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]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxy-N-(1-methylcyclopropyl)sulfonylquinoxaline-6-carboxamide
CID 134411286
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-[[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-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
CID 134411273
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3-oxo-4,8-diazatricyclo[3.3.1.02,7]nonan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
CID 134416813
2-[3-[(5-cyclopropyl-3-spiro[2.5]octan-6-yl-1,2-oxazol-4-yl)methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411330
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-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
CID 134416957
[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
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]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid
CID 146364399

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]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-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]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide (CID 134411303) is 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.
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]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-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]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide is Cc1cc(C(=O)NS(=O)(=O)C2(C)CC2)cc2sc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)nc12.
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]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is HDFXLVIEMPDVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N5O4S2/c1-17-12-19(31(41)39-46(42,43)33(2)10-11-33)13-26-28(17)37-32(45-26)40-21-8-9-22(40)15-20(14-21)36-16-23-29(38-44-30(23)18-6-7-18)27-24(34)4-3-5-25(27)35/h3-5,12-13,18,20-22,36H,6-11,14-16H2,1-2H3,(H,39,41).
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]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-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]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 700.71 g/mol, XLogP of 7.35, 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]-4-methyl-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 134411303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).