(1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H26N4O3S — CID 164636695

IUPAC(1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1csc(CN(C)C)n1)C2
InChIInChI=1S/C17H26N4O3S/c1-19(2)10-15-18-14(11-25-15)17(23)20-8-12-4-5-13(9-20)21(16(12)22)6-7-24-3/h11-13H,4-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyXWNCUXSAEMBRRK-OLZOCXBDSA-N
MW366.49 g/mol
LogP0.91
Rot. Bonds6

About (1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 164636695) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is (1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID164636695
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name(1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1csc(CN(C)C)n1)C2
InChIInChI=1S/C17H26N4O3S/c1-19(2)10-15-18-14(11-25-15)17(23)20-8-12-4-5-13(9-20)21(16(12)22)6-7-24-3/h11-13H,4-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyXWNCUXSAEMBRRK-OLZOCXBDSA-N
XLogP0.91
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 164636695) is (1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1csc(CN(C)C)n1)C2.
What is the InChIKey of (1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is XWNCUXSAEMBRRK-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-19(2)10-15-18-14(11-25-15)17(23)20-8-12-4-5-13(9-20)21(16(12)22)6-7-24-3/h11-13H,4-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 366.49 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 164636695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).