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

C34H38Cl2N6O4S2 — CID 134411289

IUPAC2-[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
SMILESCc1cc2nc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2cc1C(=O)NS(=O)(=O)N1CCCCC1
InChIInChI=1S/C34H38Cl2N6O4S2/c1-19-14-28-29(17-24(19)33(43)40-48(44,45)41-12-3-2-4-13-41)47-34(38-28)42-22-10-11-23(42)16-21(15-22)37-18-25-31(39-46-32(25)20-8-9-20)30-26(35)6-5-7-27(30)36/h5-7,14,17,20-23,37H,2-4,8-13,15-16,18H2,1H3,(H,40,43)
InChIKeyWIQJJHNTMRPYQU-UHFFFAOYSA-N
MW729.76 g/mol
LogP7.19
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]-5-methyl-N-piperidin-1-ylsulfonyl-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]-5-methyl-N-piperidin-1-ylsulfonyl-1,3-benzothiazole-6-carboxamide (PubChem CID 134411289) has the molecular formula C34H38Cl2N6O4S2 and a molecular weight of 729.76 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]-5-methyl-N-piperidin-1-ylsulfonyl-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]-5-methyl-N-piperidin-1-ylsulfonyl-1,3-benzothiazole-6-carboxamide
PubChem CID134411289
Molecular FormulaC34H38Cl2N6O4S2
Molecular Weight729.76 g/mol
Exact Mass728.18
IUPAC Name2-[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
SMILESCc1cc2nc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2cc1C(=O)NS(=O)(=O)N1CCCCC1
InChIInChI=1S/C34H38Cl2N6O4S2/c1-19-14-28-29(17-24(19)33(43)40-48(44,45)41-12-3-2-4-13-41)47-34(38-28)42-22-10-11-23(42)16-21(15-22)37-18-25-31(39-46-32(25)20-8-9-20)30-26(35)6-5-7-27(30)36/h5-7,14,17,20-23,37H,2-4,8-13,15-16,18H2,1H3,(H,40,43)
InChIKeyWIQJJHNTMRPYQU-UHFFFAOYSA-N
XLogP7.19
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.76
LogP ≤ 57.19
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]-5-methyl-N-piperidin-1-ylsulfonyl-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]-7-methyl-N-piperidin-1-ylsulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411291
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]-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]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]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide
CID 134411205
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-[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
1-[2-[3-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazol-6-yl]ethanone
CID 159018193
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid
CID 142320169
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid
CID 134416606
4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid
CID 134528902

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]-5-methyl-N-piperidin-1-ylsulfonyl-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]-5-methyl-N-piperidin-1-ylsulfonyl-1,3-benzothiazole-6-carboxamide (CID 134411289) is 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.
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]-5-methyl-N-piperidin-1-ylsulfonyl-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]-5-methyl-N-piperidin-1-ylsulfonyl-1,3-benzothiazole-6-carboxamide is Cc1cc2nc(N3C4CCC3CC(NCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2cc1C(=O)NS(=O)(=O)N1CCCCC1.
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]-5-methyl-N-piperidin-1-ylsulfonyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is WIQJJHNTMRPYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N6O4S2/c1-19-14-28-29(17-24(19)33(43)40-48(44,45)41-12-3-2-4-13-41)47-34(38-28)42-22-10-11-23(42)16-21(15-22)37-18-25-31(39-46-32(25)20-8-9-20)30-26(35)6-5-7-27(30)36/h5-7,14,17,20-23,37H,2-4,8-13,15-16,18H2,1H3,(H,40,43).
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]-5-methyl-N-piperidin-1-ylsulfonyl-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]-5-methyl-N-piperidin-1-ylsulfonyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 729.76 g/mol, XLogP of 7.19, 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]-5-methyl-N-piperidin-1-ylsulfonyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 134411289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).