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

C28H27F3N6O2S — CID 156788161

IUPACN-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCNC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C28H27F3N6O2S/c1-32-14-18-6-5-13-37(16-18)25-21(35-26(38)22-17-40-27(36-22)19-11-12-33-34-15-19)9-10-23(24(25)28(29,30)31)39-20-7-3-2-4-8-20/h2-4,7-12,15,17-18,32H,5-6,13-14,16H2,1H3,(H,35,38)/t18-/m0/s1
InChIKeyKXUKWEOKHCMDFQ-SFHVURJKSA-N
MW568.63 g/mol
LogP6.10
Rot. Bonds8

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

N-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 156788161) has the molecular formula C28H27F3N6O2S and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID156788161
Molecular FormulaC28H27F3N6O2S
Molecular Weight568.63 g/mol
Exact Mass568.19
IUPAC NameN-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCNC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C28H27F3N6O2S/c1-32-14-18-6-5-13-37(16-18)25-21(35-26(38)22-17-40-27(36-22)19-11-12-33-34-15-19)9-10-23(24(25)28(29,30)31)39-20-7-3-2-4-8-20/h2-4,7-12,15,17-18,32H,5-6,13-14,16H2,1H3,(H,35,38)/t18-/m0/s1
InChIKeyKXUKWEOKHCMDFQ-SFHVURJKSA-N
XLogP6.10
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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 54
CID 156788172
US12227517, Example 12
CID 156788174

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 156788161) is N-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is CNC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1.
What is the InChIKey of N-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is KXUKWEOKHCMDFQ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27F3N6O2S/c1-32-14-18-6-5-13-37(16-18)25-21(35-26(38)22-17-40-27(36-22)19-11-12-33-34-15-19)9-10-23(24(25)28(29,30)31)39-20-7-3-2-4-8-20/h2-4,7-12,15,17-18,32H,5-6,13-14,16H2,1H3,(H,35,38)/t18-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
N-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 156788161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).