N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide

C32H35FN6O4S — CID 156906750

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide
SMILESCN1CCn2nc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2S1(=O)=O
InChIInChI=1S/C32H35FN6O4S/c1-32(2,3)24-10-12-26(13-11-24)39(31(41)27-20-28-38(36-27)18-17-37(4)44(28,42)43)29(23-8-6-15-34-21-23)30(40)35-16-14-22-7-5-9-25(33)19-22/h5-13,15,19-21,29H,14,16-18H2,1-4H3,(H,35,40)
InChIKeyKXEIAZIPXYDXTC-UHFFFAOYSA-N
MW618.74 g/mol
LogP4.10
Rot. Bonds8

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide (PubChem CID 156906750) has the molecular formula C32H35FN6O4S and a molecular weight of 618.74 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide
PubChem CID156906750
Molecular FormulaC32H35FN6O4S
Molecular Weight618.74 g/mol
Exact Mass618.24
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide
SMILESCN1CCn2nc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2S1(=O)=O
InChIInChI=1S/C32H35FN6O4S/c1-32(2,3)24-10-12-26(13-11-24)39(31(41)27-20-28-38(36-27)18-17-37(4)44(28,42)43)29(23-8-6-15-34-21-23)30(40)35-16-14-22-7-5-9-25(33)19-22/h5-13,15,19-21,29H,14,16-18H2,1-4H3,(H,35,40)
InChIKeyKXEIAZIPXYDXTC-UHFFFAOYSA-N
XLogP4.10
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.74
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide (CID 156906750) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide is CN1CCn2nc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2S1(=O)=O.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide?
The InChIKey is KXEIAZIPXYDXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O4S/c1-32(2,3)24-10-12-26(13-11-24)39(31(41)27-20-28-38(36-27)18-17-37(4)44(28,42)43)29(23-8-6-15-34-21-23)30(40)35-16-14-22-7-5-9-25(33)19-22/h5-13,15,19-21,29H,14,16-18H2,1-4H3,(H,35,40).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide has a molecular weight of 618.74 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-2-methyl-1,1-dioxo-3,4-dihydropyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide is sourced from PubChem (CID 156906750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).