2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide

C33H45N7O3SSi — CID 169113775

IUPAC2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc3c(c2)ncn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C33H45N7O3SSi/c1-22-6-8-28(24-7-9-29-26(16-24)37-32(44-29)23-10-12-38(2)13-11-23)40(19-22)33(42)31(41)36-25-17-27-30(34-18-25)39(20-35-27)21-43-14-15-45(3,4)5/h7,9,16-18,20,22-23,28H,6,8,10-15,19,21H2,1-5H3,(H,36,41)/t22-,28+/m0/s1
InChIKeyJHVYXGGPAKPLCV-RBISFHTESA-N
MW647.92 g/mol
LogP6.10
Rot. Bonds8

About 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide

2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide (PubChem CID 169113775) has the molecular formula C33H45N7O3SSi and a molecular weight of 647.92 g/mol. Its IUPAC name is 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide.

Molecular Properties

Compound Name2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide
PubChem CID169113775
Molecular FormulaC33H45N7O3SSi
Molecular Weight647.92 g/mol
Exact Mass647.31
IUPAC Name2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc3c(c2)ncn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C33H45N7O3SSi/c1-22-6-8-28(24-7-9-29-26(16-24)37-32(44-29)23-10-12-38(2)13-11-23)40(19-22)33(42)31(41)36-25-17-27-30(34-18-25)39(20-35-27)21-43-14-15-45(3,4)5/h7,9,16-18,20,22-23,28H,6,8,10-15,19,21H2,1-5H3,(H,36,41)/t22-,28+/m0/s1
InChIKeyJHVYXGGPAKPLCV-RBISFHTESA-N
XLogP6.10
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.92
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide?
The IUPAC name of 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide (CID 169113775) is 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide.
What is the SMILES notation for 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide?
The canonical SMILES for 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide is C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc3c(c2)ncn3COCC[Si](C)(C)C)C1.
What is the InChIKey of 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide?
The InChIKey is JHVYXGGPAKPLCV-RBISFHTESA-N. The full InChI is InChI=1S/C33H45N7O3SSi/c1-22-6-8-28(24-7-9-29-26(16-24)37-32(44-29)23-10-12-38(2)13-11-23)40(19-22)33(42)31(41)36-25-17-27-30(34-18-25)39(20-35-27)21-43-14-15-45(3,4)5/h7,9,16-18,20,22-23,28H,6,8,10-15,19,21H2,1-5H3,(H,36,41)/t22-,28+/m0/s1.
What are the key properties of 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide?
2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide has a molecular weight of 647.92 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide is sourced from PubChem (CID 169113775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).