(1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H24N4O2S — CID 70747621

IUPAC(1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCNc1nc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3=O)cs1
InChIInChI=1S/C17H24N4O2S/c1-11(2)6-7-21-13-5-4-12(15(21)22)8-20(9-13)16(23)14-10-24-17(18-3)19-14/h6,10,12-13H,4-5,7-9H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChIKeySQJWLHGVIJWHMU-QWHCGFSZSA-N
MW348.47 g/mol
LogP2.21
Rot. Bonds4

About (1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70747621) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70747621
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCNc1nc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3=O)cs1
InChIInChI=1S/C17H24N4O2S/c1-11(2)6-7-21-13-5-4-12(15(21)22)8-20(9-13)16(23)14-10-24-17(18-3)19-14/h6,10,12-13H,4-5,7-9H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChIKeySQJWLHGVIJWHMU-QWHCGFSZSA-N
XLogP2.21
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70747621) is (1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CNc1nc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3=O)cs1.
What is the InChIKey of (1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is SQJWLHGVIJWHMU-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-11(2)6-7-21-13-5-4-12(15(21)22)8-20(9-13)16(23)14-10-24-17(18-3)19-14/h6,10,12-13H,4-5,7-9H2,1-3H3,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of (1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 348.47 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70747621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).