2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

C24H24N6O2S — CID 146586040

IUPAC2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESCn1cc(-c2cccc3sc(NC4CC5(C4)CC(Oc4ncccc4C(N)=O)C5)nc23)cn1
InChIInChI=1S/C24H24N6O2S/c1-30-13-14(12-27-30)17-4-2-6-19-20(17)29-23(33-19)28-15-8-24(9-15)10-16(11-24)32-22-18(21(25)31)5-3-7-26-22/h2-7,12-13,15-16H,8-11H2,1H3,(H2,25,31)(H,28,29)
InChIKeyFVNBMRSWVSLQHP-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.99
Rot. Bonds6

About 2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (PubChem CID 146586040) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
PubChem CID146586040
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESCn1cc(-c2cccc3sc(NC4CC5(C4)CC(Oc4ncccc4C(N)=O)C5)nc23)cn1
InChIInChI=1S/C24H24N6O2S/c1-30-13-14(12-27-30)17-4-2-6-19-20(17)29-23(33-19)28-15-8-24(9-15)10-16(11-24)32-22-18(21(25)31)5-3-7-26-22/h2-7,12-13,15-16H,8-11H2,1H3,(H2,25,31)(H,28,29)
InChIKeyFVNBMRSWVSLQHP-UHFFFAOYSA-N
XLogP3.99
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (CID 146586040) is 2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for 2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is Cn1cc(-c2cccc3sc(NC4CC5(C4)CC(Oc4ncccc4C(N)=O)C5)nc23)cn1.
What is the InChIKey of 2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is FVNBMRSWVSLQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-30-13-14(12-27-30)17-4-2-6-19-20(17)29-23(33-19)28-15-8-24(9-15)10-16(11-24)32-22-18(21(25)31)5-3-7-26-22/h2-7,12-13,15-16H,8-11H2,1H3,(H2,25,31)(H,28,29).
What are the key properties of 2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 146586040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).