5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide

C22H23N5O4S — CID 164750633

IUPAC5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cc1C(N)=O
InChIInChI=1S/C22H23N5O4S/c1-12-3-5-17(13-4-6-18-16(7-13)25-11-32-18)27(10-12)22(30)20(29)26-14-8-15(19(23)28)21(31-2)24-9-14/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,23,28)(H,26,29)/t12-,17+/m0/s1
InChIKeyHBYQXURSORZNPG-YVEFUNNKSA-N
MW453.52 g/mol
LogP2.74
Rot. Bonds4

About 5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide

5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide (PubChem CID 164750633) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
PubChem CID164750633
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cc1C(N)=O
InChIInChI=1S/C22H23N5O4S/c1-12-3-5-17(13-4-6-18-16(7-13)25-11-32-18)27(10-12)22(30)20(29)26-14-8-15(19(23)28)21(31-2)24-9-14/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,23,28)(H,26,29)/t12-,17+/m0/s1
InChIKeyHBYQXURSORZNPG-YVEFUNNKSA-N
XLogP2.74
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
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 5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide (CID 164750633) is 5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide is COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cc1C(N)=O.
What is the InChIKey of 5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide?
The InChIKey is HBYQXURSORZNPG-YVEFUNNKSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-12-3-5-17(13-4-6-18-16(7-13)25-11-32-18)27(10-12)22(30)20(29)26-14-8-15(19(23)28)21(31-2)24-9-14/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,23,28)(H,26,29)/t12-,17+/m0/s1.
What are the key properties of 5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide?
5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 164750633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).