2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide

C31H39N7O4SSi — CID 174054779

IUPAC2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cncc3cnn(COCC[Si](C)(C)C)c23)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C)CC1
InChIInChI=1S/C31H39N7O4SSi/c1-20-16-37(25(17-36(20)30(41)31(2)8-9-31)21-6-7-26-23(12-21)33-18-43-26)29(40)28(39)35-24-15-32-13-22-14-34-38(27(22)24)19-42-10-11-44(3,4)5/h6-7,12-15,18,20,25H,8-11,16-17,19H2,1-5H3,(H,35,39)/t20-,25-/m1/s1
InChIKeyBMBXXQHLHYQCCD-CJFMBICVSA-N
MW633.85 g/mol
LogP4.89
Rot. Bonds8

About 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide

2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide (PubChem CID 174054779) has the molecular formula C31H39N7O4SSi and a molecular weight of 633.85 g/mol. Its IUPAC name is 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide
PubChem CID174054779
Molecular FormulaC31H39N7O4SSi
Molecular Weight633.85 g/mol
Exact Mass633.26
IUPAC Name2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cncc3cnn(COCC[Si](C)(C)C)c23)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C)CC1
InChIInChI=1S/C31H39N7O4SSi/c1-20-16-37(25(17-36(20)30(41)31(2)8-9-31)21-6-7-26-23(12-21)33-18-43-26)29(40)28(39)35-24-15-32-13-22-14-34-38(27(22)24)19-42-10-11-44(3,4)5/h6-7,12-15,18,20,25H,8-11,16-17,19H2,1-5H3,(H,35,39)/t20-,25-/m1/s1
InChIKeyBMBXXQHLHYQCCD-CJFMBICVSA-N
XLogP4.89
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.85
LogP ≤ 54.89
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-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide?
The IUPAC name of 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide (CID 174054779) is 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide.
What is the SMILES notation for 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide?
The canonical SMILES for 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide is C[C@@H]1CN(C(=O)C(=O)Nc2cncc3cnn(COCC[Si](C)(C)C)c23)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C)CC1.
What is the InChIKey of 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide?
The InChIKey is BMBXXQHLHYQCCD-CJFMBICVSA-N. The full InChI is InChI=1S/C31H39N7O4SSi/c1-20-16-37(25(17-36(20)30(41)31(2)8-9-31)21-6-7-26-23(12-21)33-18-43-26)29(40)28(39)35-24-15-32-13-22-14-34-38(27(22)24)19-42-10-11-44(3,4)5/h6-7,12-15,18,20,25H,8-11,16-17,19H2,1-5H3,(H,35,39)/t20-,25-/m1/s1.
What are the key properties of 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide?
2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide has a molecular weight of 633.85 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide is sourced from PubChem (CID 174054779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).