2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

C23H29N5O2S — CID 92724234

IUPAC2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESC[C@H]1CCCCN1C(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)nc2cc(=O)[nH]n12
InChIInChI=1S/C23H29N5O2S/c1-15-7-5-6-12-27(15)20(30)14-31-22-25-21(24-18-13-19(29)26-28(18)22)16-8-10-17(11-9-16)23(2,3)4/h8-11,13,15H,5-7,12,14H2,1-4H3,(H,26,29)/t15-/m0/s1
InChIKeyGLUPNIJTVXLEID-HNNXBMFYSA-N
MW439.59 g/mol
LogP3.88
Rot. Bonds4

About 2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 92724234) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID92724234
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESC[C@H]1CCCCN1C(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)nc2cc(=O)[nH]n12
InChIInChI=1S/C23H29N5O2S/c1-15-7-5-6-12-27(15)20(30)14-31-22-25-21(24-18-13-19(29)26-28(18)22)16-8-10-17(11-9-16)23(2,3)4/h8-11,13,15H,5-7,12,14H2,1-4H3,(H,26,29)/t15-/m0/s1
InChIKeyGLUPNIJTVXLEID-HNNXBMFYSA-N
XLogP3.88
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 92724234) is 2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is C[C@H]1CCCCN1C(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)nc2cc(=O)[nH]n12.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is GLUPNIJTVXLEID-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-15-7-5-6-12-27(15)20(30)14-31-22-25-21(24-18-13-19(29)26-28(18)22)16-8-10-17(11-9-16)23(2,3)4/h8-11,13,15H,5-7,12,14H2,1-4H3,(H,26,29)/t15-/m0/s1.
What are the key properties of 2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 439.59 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 92724234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).