2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide

C23H29N5O4S — CID 10217318

IUPAC2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
SMILESCCOCCNCc1cc(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)ccn1
InChIInChI=1S/C23H29N5O4S/c1-3-31-11-8-24-15-17-14-16(6-7-25-17)22(29)27-23-26-20-19(30-2)5-4-18(21(20)33-23)28-9-12-32-13-10-28/h4-7,14,24H,3,8-13,15H2,1-2H3,(H,26,27,29)
InChIKeyVEILEBRJPHQWOB-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.91
Rot. Bonds10

About 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide

2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide (PubChem CID 10217318) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
PubChem CID10217318
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
SMILESCCOCCNCc1cc(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)ccn1
InChIInChI=1S/C23H29N5O4S/c1-3-31-11-8-24-15-17-14-16(6-7-25-17)22(29)27-23-26-20-19(30-2)5-4-18(21(20)33-23)28-9-12-32-13-10-28/h4-7,14,24H,3,8-13,15H2,1-2H3,(H,26,27,29)
InChIKeyVEILEBRJPHQWOB-UHFFFAOYSA-N
XLogP2.91
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide?
The IUPAC name of 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide (CID 10217318) is 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide is CCOCCNCc1cc(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)ccn1.
What is the InChIKey of 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide?
The InChIKey is VEILEBRJPHQWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-3-31-11-8-24-15-17-14-16(6-7-25-17)22(29)27-23-26-20-19(30-2)5-4-18(21(20)33-23)28-9-12-32-13-10-28/h4-7,14,24H,3,8-13,15H2,1-2H3,(H,26,27,29).
What are the key properties of 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide?
2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 10217318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).