N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide

C25H40N4OS — CID 129173943

IUPACN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide
SMILESCc1c(NS(=O)C2=CCC=C(CCCC3CCN(C)CC3)C=C2)c(CC(C)C)nn1C
InChIInChI=1S/C25H40N4OS/c1-19(2)18-24-25(20(3)29(5)26-24)27-31(30)23-11-7-10-21(12-13-23)8-6-9-22-14-16-28(4)17-15-22/h10-13,19,22,27H,6-9,14-18H2,1-5H3
InChIKeyFRGQIOUQXAICPQ-UHFFFAOYSA-N
MW444.69 g/mol
LogP5.28
Rot. Bonds9

About N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide

N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide (PubChem CID 129173943) has the molecular formula C25H40N4OS and a molecular weight of 444.69 g/mol. Its IUPAC name is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide.

Molecular Properties

Compound NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide
PubChem CID129173943
Molecular FormulaC25H40N4OS
Molecular Weight444.69 g/mol
Exact Mass444.29
IUPAC NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide
SMILESCc1c(NS(=O)C2=CCC=C(CCCC3CCN(C)CC3)C=C2)c(CC(C)C)nn1C
InChIInChI=1S/C25H40N4OS/c1-19(2)18-24-25(20(3)29(5)26-24)27-31(30)23-11-7-10-21(12-13-23)8-6-9-22-14-16-28(4)17-15-22/h10-13,19,22,27H,6-9,14-18H2,1-5H3
InChIKeyFRGQIOUQXAICPQ-UHFFFAOYSA-N
XLogP5.28
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide?
The IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide (CID 129173943) is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide.
What is the SMILES notation for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide?
The canonical SMILES for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide is Cc1c(NS(=O)C2=CCC=C(CCCC3CCN(C)CC3)C=C2)c(CC(C)C)nn1C.
What is the InChIKey of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide?
The InChIKey is FRGQIOUQXAICPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4OS/c1-19(2)18-24-25(20(3)29(5)26-24)27-31(30)23-11-7-10-21(12-13-23)8-6-9-22-14-16-28(4)17-15-22/h10-13,19,22,27H,6-9,14-18H2,1-5H3.
What are the key properties of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide?
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide has a molecular weight of 444.69 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide is sourced from PubChem (CID 129173943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).