N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide

C32H30FN5O2S — CID 156906757

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2nc3cnccc3s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C32H30FN5O2S/c1-32(2,3)23-9-11-25(12-10-23)38(31(40)30-37-26-20-35-16-14-27(26)41-30)28(22-7-5-15-34-19-22)29(39)36-17-13-21-6-4-8-24(33)18-21/h4-12,14-16,18-20,28H,13,17H2,1-3H3,(H,36,39)
InChIKeySPKDXXOAQCENRV-UHFFFAOYSA-N
MW567.69 g/mol
LogP6.27
Rot. Bonds8

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide (PubChem CID 156906757) has the molecular formula C32H30FN5O2S and a molecular weight of 567.69 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
PubChem CID156906757
Molecular FormulaC32H30FN5O2S
Molecular Weight567.69 g/mol
Exact Mass567.21
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2nc3cnccc3s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C32H30FN5O2S/c1-32(2,3)23-9-11-25(12-10-23)38(31(40)30-37-26-20-35-16-14-27(26)41-30)28(22-7-5-15-34-19-22)29(39)36-17-13-21-6-4-8-24(33)18-21/h4-12,14-16,18-20,28H,13,17H2,1-3H3,(H,36,39)
InChIKeySPKDXXOAQCENRV-UHFFFAOYSA-N
XLogP6.27
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide with MolForge

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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]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide (CID 156906757) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2nc3cnccc3s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide?
The InChIKey is SPKDXXOAQCENRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O2S/c1-32(2,3)23-9-11-25(12-10-23)38(31(40)30-37-26-20-35-16-14-27(26)41-30)28(22-7-5-15-34-19-22)29(39)36-17-13-21-6-4-8-24(33)18-21/h4-12,14-16,18-20,28H,13,17H2,1-3H3,(H,36,39).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 156906757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).