N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide

C23H25N7O2S — CID 142483500

IUPACN-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2ccc3nc(N4CC5(COC5)C4)sc3c2)n1)N(/C=N/[H])C(C)C
InChIInChI=1S/C23H25N7O2S/c1-14(2)30(13-24)20(25)17-4-3-5-19(26-17)28-21(31)15-6-7-16-18(8-15)33-22(27-16)29-9-23(10-29)11-32-12-23/h3-8,13-14,24-25H,9-12H2,1-2H3,(H,26,28,31)/b24-13+,25-20-
InChIKeyVQQXVDFIOFBVRJ-DEVPUXRUSA-N
MW463.57 g/mol
LogP3.42
Rot. Bonds6

About N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide

N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 142483500) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID142483500
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC NameN-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2ccc3nc(N4CC5(COC5)C4)sc3c2)n1)N(/C=N/[H])C(C)C
InChIInChI=1S/C23H25N7O2S/c1-14(2)30(13-24)20(25)17-4-3-5-19(26-17)28-21(31)15-6-7-16-18(8-15)33-22(27-16)29-9-23(10-29)11-32-12-23/h3-8,13-14,24-25H,9-12H2,1-2H3,(H,26,28,31)/b24-13+,25-20-
InChIKeyVQQXVDFIOFBVRJ-DEVPUXRUSA-N
XLogP3.42
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-piperidin-1-yl-[1,3]thiazolo[4,5-c]pyridine-6-carboxamide
CID 142483504
N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(pyrrolidine-1-carbonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 142483703
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
CID 138507474
N-[2-[di(propan-2-yl)amino]ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 117090773
2-piperidin-1-yl-N-propan-2-yl-1,3-benzothiazole-6-carboxamide
CID 20889589
N-(3-methoxyphenyl)-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 46261522
methyl 2-[(2-morpholin-4-yl-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 46261528
N-(5-chloro-2-methoxyphenyl)-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 46261537
N-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide
CID 146610483
N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide
CID 142483454
2-amino-N-(6-fluoro-2-pyridinyl)-1,3-benzothiazole-6-carboxamide
CID 116813293
N-(2,5-dimethoxyphenyl)-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 24793595

Frequently Asked Questions

What is the IUPAC name of N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide (CID 142483500) is N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide is [H]/N=C(/c1cccc(NC(=O)c2ccc3nc(N4CC5(COC5)C4)sc3c2)n1)N(/C=N/[H])C(C)C.
What is the InChIKey of N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is VQQXVDFIOFBVRJ-DEVPUXRUSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-14(2)30(13-24)20(25)17-4-3-5-19(26-17)28-21(31)15-6-7-16-18(8-15)33-22(27-16)29-9-23(10-29)11-32-12-23/h3-8,13-14,24-25H,9-12H2,1-2H3,(H,26,28,31)/b24-13+,25-20-.
What are the key properties of N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide?
N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 463.57 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 142483500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).