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

C21H21N5O3S — CID 175707966

IUPAC2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2ncccc2C(N)=O)C1
InChIInChI=1S/C21H21N5O3S/c1-12-4-6-16(13-5-7-17-15(9-13)24-11-30-17)26(10-12)21(29)20(28)25-19-14(18(22)27)3-2-8-23-19/h2-3,5,7-9,11-12,16H,4,6,10H2,1H3,(H2,22,27)(H,23,25,28)/t12-,16+/m0/s1
InChIKeyUYLLXOJAWLPCKX-BLLLJJGKSA-N
MW423.50 g/mol
LogP2.73
Rot. Bonds3

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

2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 175707966) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID175707966
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2ncccc2C(N)=O)C1
InChIInChI=1S/C21H21N5O3S/c1-12-4-6-16(13-5-7-17-15(9-13)24-11-30-17)26(10-12)21(29)20(28)25-19-14(18(22)27)3-2-8-23-19/h2-3,5,7-9,11-12,16H,4,6,10H2,1H3,(H2,22,27)(H,23,25,28)/t12-,16+/m0/s1
InChIKeyUYLLXOJAWLPCKX-BLLLJJGKSA-N
XLogP2.73
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 175707966) is 2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2ncccc2C(N)=O)C1.
What is the InChIKey of 2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is UYLLXOJAWLPCKX-BLLLJJGKSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-12-4-6-16(13-5-7-17-15(9-13)24-11-30-17)26(10-12)21(29)20(28)25-19-14(18(22)27)3-2-8-23-19/h2-3,5,7-9,11-12,16H,4,6,10H2,1H3,(H2,22,27)(H,23,25,28)/t12-,16+/m0/s1.
What are the key properties of 2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 175707966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).