N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

C28H26ClF3N6O2S — CID 167170934

IUPACN-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCNC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C1
InChIInChI=1S/C28H26ClF3N6O2S/c1-33-13-17-5-4-12-38(15-17)25-20(36-26(39)21-16-41-27(37-21)18-10-11-34-35-14-18)8-9-23(24(25)28(30,31)32)40-22-7-3-2-6-19(22)29/h2-3,6-11,14,16-17,33H,4-5,12-13,15H2,1H3,(H,36,39)/t17-/m0/s1
InChIKeyNHSGUQRRSBNWPG-KRWDZBQOSA-N
MW603.07 g/mol
LogP6.75
Rot. Bonds8

About N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 167170934) has the molecular formula C28H26ClF3N6O2S and a molecular weight of 603.07 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID167170934
Molecular FormulaC28H26ClF3N6O2S
Molecular Weight603.07 g/mol
Exact Mass602.15
IUPAC NameN-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCNC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C1
InChIInChI=1S/C28H26ClF3N6O2S/c1-33-13-17-5-4-12-38(15-17)25-20(36-26(39)21-16-41-27(37-21)18-10-11-34-35-14-18)8-9-23(24(25)28(30,31)32)40-22-7-3-2-6-19(22)29/h2-3,6-11,14,16-17,33H,4-5,12-13,15H2,1H3,(H,36,39)/t17-/m0/s1
InChIKeyNHSGUQRRSBNWPG-KRWDZBQOSA-N
XLogP6.75
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.07
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

Dgk|AE-IN-1
CID 156540667
US12227517, Example 34
CID 156540662
US12227517, Example 10
CID 156540670
US12227517, Example 33
CID 156788139
US12227517, Example 32
CID 156788140
US12227517, Example 63
CID 156788144
US12227517, Example 62
CID 156788148
US12227517, Example 11
CID 156788152
US12227517, Example 1
CID 156788156
US12227517, Example 80
CID 156788160
US12227517, Example 49
CID 156788161
US12227517, Example 54
CID 156788172

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 167170934) is N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is CNC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)C1.
What is the InChIKey of N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is NHSGUQRRSBNWPG-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26ClF3N6O2S/c1-33-13-17-5-4-12-38(15-17)25-20(36-26(39)21-16-41-27(37-21)18-10-11-34-35-14-18)8-9-23(24(25)28(30,31)32)40-22-7-3-2-6-19(22)29/h2-3,6-11,14,16-17,33H,4-5,12-13,15H2,1H3,(H,36,39)/t17-/m0/s1.
What are the key properties of N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 603.07 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167170934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).