N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide

C22H29N5OS — CID 69111738

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide
SMILESCN1CC2CC1CN2c1ccc2c(C(=O)N(C)[C@@H]3CN4CCC3CC4)nsc2c1
InChIInChI=1S/C22H29N5OS/c1-24-11-17-9-16(24)12-27(17)15-3-4-18-20(10-15)29-23-21(18)22(28)25(2)19-13-26-7-5-14(19)6-8-26/h3-4,10,14,16-17,19H,5-9,11-13H2,1-2H3/t16?,17?,19-/m1/s1
InChIKeyVRFTZZRWNOQRKD-FAFZWHIHSA-N
MW411.58 g/mol
LogP2.36
Rot. Bonds3

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide (PubChem CID 69111738) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide
PubChem CID69111738
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide
SMILESCN1CC2CC1CN2c1ccc2c(C(=O)N(C)[C@@H]3CN4CCC3CC4)nsc2c1
InChIInChI=1S/C22H29N5OS/c1-24-11-17-9-16(24)12-27(17)15-3-4-18-20(10-15)29-23-21(18)22(28)25(2)19-13-26-7-5-14(19)6-8-26/h3-4,10,14,16-17,19H,5-9,11-13H2,1-2H3/t16?,17?,19-/m1/s1
InChIKeyVRFTZZRWNOQRKD-FAFZWHIHSA-N
XLogP2.36
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide (CID 69111738) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide is CN1CC2CC1CN2c1ccc2c(C(=O)N(C)[C@@H]3CN4CCC3CC4)nsc2c1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide?
The InChIKey is VRFTZZRWNOQRKD-FAFZWHIHSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-24-11-17-9-16(24)12-27(17)15-3-4-18-20(10-15)29-23-21(18)22(28)25(2)19-13-26-7-5-14(19)6-8-26/h3-4,10,14,16-17,19H,5-9,11-13H2,1-2H3/t16?,17?,19-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide has a molecular weight of 411.58 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 69111738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).