1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine

C17H24N4O2S — CID 97382417

IUPAC1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
SMILESc1csc(CNC[C@@H]2OCCc3cn(CC4CCOCC4)nc32)n1
InChIInChI=1S/C17H24N4O2S/c1-5-22-6-2-13(1)11-21-12-14-3-7-23-15(17(14)20-21)9-18-10-16-19-4-8-24-16/h4,8,12-13,15,18H,1-3,5-7,9-11H2/t15-/m0/s1
InChIKeyZRFDEFCAKLIQHY-HNNXBMFYSA-N
MW348.47 g/mol
LogP2.17
Rot. Bonds6

About 1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine

1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine (PubChem CID 97382417) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
PubChem CID97382417
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
SMILESc1csc(CNC[C@@H]2OCCc3cn(CC4CCOCC4)nc32)n1
InChIInChI=1S/C17H24N4O2S/c1-5-22-6-2-13(1)11-21-12-14-3-7-23-15(17(14)20-21)9-18-10-16-19-4-8-24-16/h4,8,12-13,15,18H,1-3,5-7,9-11H2/t15-/m0/s1
InChIKeyZRFDEFCAKLIQHY-HNNXBMFYSA-N
XLogP2.17
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
The IUPAC name of 1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine (CID 97382417) is 1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
The canonical SMILES for 1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine is c1csc(CNC[C@@H]2OCCc3cn(CC4CCOCC4)nc32)n1.
What is the InChIKey of 1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
The InChIKey is ZRFDEFCAKLIQHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-5-22-6-2-13(1)11-21-12-14-3-7-23-15(17(14)20-21)9-18-10-16-19-4-8-24-16/h4,8,12-13,15,18H,1-3,5-7,9-11H2/t15-/m0/s1.
What are the key properties of 1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine has a molecular weight of 348.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine is sourced from PubChem (CID 97382417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).