N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide

C21H28N4O4S2 — CID 2160470

IUPACN-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CS(=O)C2
InChIInChI=1S/C21H28N4O4S2/c1-21(2,3)25-19(17-13-30(27)14-18(17)23-25)22-20(26)15-7-9-16(10-8-15)31(28,29)24-11-5-4-6-12-24/h7-10H,4-6,11-14H2,1-3H3,(H,22,26)
InChIKeyJMYYCPVKFGYISI-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.83
Rot. Bonds4

About N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide

N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 2160470) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID2160470
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC NameN-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CS(=O)C2
InChIInChI=1S/C21H28N4O4S2/c1-21(2,3)25-19(17-13-30(27)14-18(17)23-25)22-20(26)15-7-9-16(10-8-15)31(28,29)24-11-5-4-6-12-24/h7-10H,4-6,11-14H2,1-3H3,(H,22,26)
InChIKeyJMYYCPVKFGYISI-UHFFFAOYSA-N
XLogP2.83
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide (CID 2160470) is N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide is CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CS(=O)C2.
What is the InChIKey of N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is JMYYCPVKFGYISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-21(2,3)25-19(17-13-30(27)14-18(17)23-25)22-20(26)15-7-9-16(10-8-15)31(28,29)24-11-5-4-6-12-24/h7-10H,4-6,11-14H2,1-3H3,(H,22,26).
What are the key properties of N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide?
N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 464.61 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2160470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).