(4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide

C20H25N5O3S — CID 75411717

IUPAC(4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide
SMILESCc1csc(NC(=O)[C@@H]2CCC[C@@H](NC(=O)c3cccnc3)CN(C)C(=O)C2)n1
InChIInChI=1S/C20H25N5O3S/c1-13-12-29-20(22-13)24-18(27)14-5-3-7-16(11-25(2)17(26)9-14)23-19(28)15-6-4-8-21-10-15/h4,6,8,10,12,14,16H,3,5,7,9,11H2,1-2H3,(H,23,28)(H,22,24,27)/t14-,16-/m1/s1
InChIKeyKKTIOTKFTRAKAN-GDBMZVCRSA-N
MW415.52 g/mol
LogP2.23
Rot. Bonds4

About (4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide

(4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide (PubChem CID 75411717) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is (4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide.

Molecular Properties

Compound Name(4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide
PubChem CID75411717
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name(4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide
SMILESCc1csc(NC(=O)[C@@H]2CCC[C@@H](NC(=O)c3cccnc3)CN(C)C(=O)C2)n1
InChIInChI=1S/C20H25N5O3S/c1-13-12-29-20(22-13)24-18(27)14-5-3-7-16(11-25(2)17(26)9-14)23-19(28)15-6-4-8-21-10-15/h4,6,8,10,12,14,16H,3,5,7,9,11H2,1-2H3,(H,23,28)(H,22,24,27)/t14-,16-/m1/s1
InChIKeyKKTIOTKFTRAKAN-GDBMZVCRSA-N
XLogP2.23
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide?
The IUPAC name of (4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide (CID 75411717) is (4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide.
What is the SMILES notation for (4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide?
The canonical SMILES for (4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide is Cc1csc(NC(=O)[C@@H]2CCC[C@@H](NC(=O)c3cccnc3)CN(C)C(=O)C2)n1.
What is the InChIKey of (4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide?
The InChIKey is KKTIOTKFTRAKAN-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-13-12-29-20(22-13)24-18(27)14-5-3-7-16(11-25(2)17(26)9-14)23-19(28)15-6-4-8-21-10-15/h4,6,8,10,12,14,16H,3,5,7,9,11H2,1-2H3,(H,23,28)(H,22,24,27)/t14-,16-/m1/s1.
What are the key properties of (4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide?
(4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide is sourced from PubChem (CID 75411717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).