[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone

C22H24N6O2S2 — CID 134142854

IUPAC[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCO/N=C1\C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1
InChIInChI=1S/C22H24N6O2S2/c1-12-20(32-13(2)24-12)18-11-31-22(25-18)26-19-7-4-14(10-23-19)21(29)28-16-5-6-17(28)9-15(8-16)27-30-3/h4,7,10-11,16-17H,5-6,8-9H2,1-3H3,(H,23,25,26)/b27-15-/t16-,17+/m0/s1
InChIKeyZICVKXLIYVMEKM-RRTNDTIRSA-N
MW468.61 g/mol
LogP4.79
Rot. Bonds5

About [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone

[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 134142854) has the molecular formula C22H24N6O2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID134142854
Molecular FormulaC22H24N6O2S2
Molecular Weight468.61 g/mol
Exact Mass468.14
IUPAC Name[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCO/N=C1\C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1
InChIInChI=1S/C22H24N6O2S2/c1-12-20(32-13(2)24-12)18-11-31-22(25-18)26-19-7-4-14(10-23-19)21(29)28-16-5-6-17(28)9-15(8-16)27-30-3/h4,7,10-11,16-17H,5-6,8-9H2,1-3H3,(H,23,25,26)/b27-15-/t16-,17+/m0/s1
InChIKeyZICVKXLIYVMEKM-RRTNDTIRSA-N
XLogP4.79
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 134142854) is [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone is CO/N=C1\C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1.
What is the InChIKey of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is ZICVKXLIYVMEKM-RRTNDTIRSA-N. The full InChI is InChI=1S/C22H24N6O2S2/c1-12-20(32-13(2)24-12)18-11-31-22(25-18)26-19-7-4-14(10-23-19)21(29)28-16-5-6-17(28)9-15(8-16)27-30-3/h4,7,10-11,16-17H,5-6,8-9H2,1-3H3,(H,23,25,26)/b27-15-/t16-,17+/m0/s1.
What are the key properties of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 468.61 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1R,5S)-3-methoxyimino-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 134142854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).