2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide

C21H24N6O2S — CID 164751446

IUPAC2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3sc(N)nc3c2)cnc1N
InChIInChI=1S/C21H24N6O2S/c1-11-3-5-16(13-4-6-17-15(8-13)26-21(23)30-17)27(10-11)20(29)19(28)25-14-7-12(2)18(22)24-9-14/h4,6-9,11,16H,3,5,10H2,1-2H3,(H2,22,24)(H2,23,26)(H,25,28)/t11-,16+/m1/s1
InChIKeyJTFCARGPQIWGTI-BZNIZROVSA-N
MW424.53 g/mol
LogP3.10
Rot. Bonds2

About 2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide

2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide (PubChem CID 164751446) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide
PubChem CID164751446
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3sc(N)nc3c2)cnc1N
InChIInChI=1S/C21H24N6O2S/c1-11-3-5-16(13-4-6-17-15(8-13)26-21(23)30-17)27(10-11)20(29)19(28)25-14-7-12(2)18(22)24-9-14/h4,6-9,11,16H,3,5,10H2,1-2H3,(H2,22,24)(H2,23,26)(H,25,28)/t11-,16+/m1/s1
InChIKeyJTFCARGPQIWGTI-BZNIZROVSA-N
XLogP3.10
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide?
The IUPAC name of 2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide (CID 164751446) is 2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide.
What is the SMILES notation for 2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide?
The canonical SMILES for 2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3sc(N)nc3c2)cnc1N.
What is the InChIKey of 2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide?
The InChIKey is JTFCARGPQIWGTI-BZNIZROVSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-11-3-5-16(13-4-6-17-15(8-13)26-21(23)30-17)27(10-11)20(29)19(28)25-14-7-12(2)18(22)24-9-14/h4,6-9,11,16H,3,5,10H2,1-2H3,(H2,22,24)(H2,23,26)(H,25,28)/t11-,16+/m1/s1.
What are the key properties of 2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide?
2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide has a molecular weight of 424.53 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide is sourced from PubChem (CID 164751446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).