(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

C17H20N4O2S — CID 74807877

IUPAC(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESO=C(OCc1csc(-c2ccccn2)n1)C1NNC2CCCCC21
InChIInChI=1S/C17H20N4O2S/c22-17(15-12-5-1-2-6-13(12)20-21-15)23-9-11-10-24-16(19-11)14-7-3-4-8-18-14/h3-4,7-8,10,12-13,15,20-21H,1-2,5-6,9H2
InChIKeyWKYSPNIRJSHVLH-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.28
Rot. Bonds4

About (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (PubChem CID 74807877) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
PubChem CID74807877
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESO=C(OCc1csc(-c2ccccn2)n1)C1NNC2CCCCC21
InChIInChI=1S/C17H20N4O2S/c22-17(15-12-5-1-2-6-13(12)20-21-15)23-9-11-10-24-16(19-11)14-7-3-4-8-18-14/h3-4,7-8,10,12-13,15,20-21H,1-2,5-6,9H2
InChIKeyWKYSPNIRJSHVLH-UHFFFAOYSA-N
XLogP2.28
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclopentylmethyl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propanamide
CID 110627595
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-pyrazol-1-ylbenzoate
CID 86826373
N-cyclooctyl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 17449429
methyl (2R)-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylate
CID 71861442
1-cyclohexyl-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 108784317
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate
CID 42489484
benzyl (1S,2S,3S,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124864213
benzyl (1S,2R,3R,4S)-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124864215
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate
CID 18291551
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetate
CID 99804114
4-(piperidin-2-ylmethyl)-2-pyridin-2-yl-1,3-thiazole
CID 116888793
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 38242945

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The IUPAC name of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (CID 74807877) is (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.
What is the SMILES notation for (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The canonical SMILES for (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is O=C(OCc1csc(-c2ccccn2)n1)C1NNC2CCCCC21.
What is the InChIKey of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The InChIKey is WKYSPNIRJSHVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-17(15-12-5-1-2-6-13(12)20-21-15)23-9-11-10-24-16(19-11)14-7-3-4-8-18-14/h3-4,7-8,10,12-13,15,20-21H,1-2,5-6,9H2.
What are the key properties of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is sourced from PubChem (CID 74807877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).