N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

C30H38N6O2S — CID 164751357

IUPACN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESCCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C45CCC(CC4)N(C)C5)nc3c2)cnc1N
InChIInChI=1S/C30H38N6O2S/c1-4-19-13-21(15-32-26(19)31)33-27(37)28(38)36-16-18(2)5-7-24(36)20-6-8-25-23(14-20)34-29(39-25)30-11-9-22(10-12-30)35(3)17-30/h6,8,13-15,18,22,24H,4-5,7,9-12,16-17H2,1-3H3,(H2,31,32)(H,33,37)/t18-,22?,24+,30?/m0/s1
InChIKeyKEGIMOMZUKSDAC-OVZGRLQYSA-N
MW546.74 g/mol
LogP4.90
Rot. Bonds4

About N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 164751357) has the molecular formula C30H38N6O2S and a molecular weight of 546.74 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
PubChem CID164751357
Molecular FormulaC30H38N6O2S
Molecular Weight546.74 g/mol
Exact Mass546.28
IUPAC NameN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESCCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C45CCC(CC4)N(C)C5)nc3c2)cnc1N
InChIInChI=1S/C30H38N6O2S/c1-4-19-13-21(15-32-26(19)31)33-27(37)28(38)36-16-18(2)5-7-24(36)20-6-8-25-23(14-20)34-29(39-25)30-11-9-22(10-12-30)35(3)17-30/h6,8,13-15,18,22,24H,4-5,7,9-12,16-17H2,1-3H3,(H2,31,32)(H,33,37)/t18-,22?,24+,30?/m0/s1
InChIKeyKEGIMOMZUKSDAC-OVZGRLQYSA-N
XLogP4.90
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.74
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 164751357) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C45CCC(CC4)N(C)C5)nc3c2)cnc1N.
What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The InChIKey is KEGIMOMZUKSDAC-OVZGRLQYSA-N. The full InChI is InChI=1S/C30H38N6O2S/c1-4-19-13-21(15-32-26(19)31)33-27(37)28(38)36-16-18(2)5-7-24(36)20-6-8-25-23(14-20)34-29(39-25)30-11-9-22(10-12-30)35(3)17-30/h6,8,13-15,18,22,24H,4-5,7,9-12,16-17H2,1-3H3,(H2,31,32)(H,33,37)/t18-,22?,24+,30?/m0/s1.
What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 546.74 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-methyl-2-azabicyclo[2.2.2]octan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164751357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).