N-[2-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

C29H29F3N6O2S — CID 156788172

IUPACN-[2-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN(C)C[C@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C29H29F3N6O2S/c1-37(2)16-19-7-6-14-38(17-19)26-22(35-27(39)23-18-41-28(36-23)20-12-13-33-34-15-20)10-11-24(25(26)29(30,31)32)40-21-8-4-3-5-9-21/h3-5,8-13,15,18-19H,6-7,14,16-17H2,1-2H3,(H,35,39)/t19-/m1/s1
InChIKeyJAWWYIWZNWFUJX-LJQANCHMSA-N
MW582.65 g/mol
LogP6.44
Rot. Bonds8

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

N-[2-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 156788172) has the molecular formula C29H29F3N6O2S and a molecular weight of 582.65 g/mol. Its IUPAC name is N-[2-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID156788172
Molecular FormulaC29H29F3N6O2S
Molecular Weight582.65 g/mol
Exact Mass582.20
IUPAC NameN-[2-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN(C)C[C@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C29H29F3N6O2S/c1-37(2)16-19-7-6-14-38(17-19)26-22(35-27(39)23-18-41-28(36-23)20-12-13-33-34-15-20)10-11-24(25(26)29(30,31)32)40-21-8-4-3-5-9-21/h3-5,8-13,15,18-19H,6-7,14,16-17H2,1-2H3,(H,35,39)/t19-/m1/s1
InChIKeyJAWWYIWZNWFUJX-LJQANCHMSA-N
XLogP6.44
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 156788172) is N-[2-[(3R)-3-[(dimethylamino)methyl]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-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is CN(C)C[C@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1.
What is the InChIKey of N-[2-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is JAWWYIWZNWFUJX-LJQANCHMSA-N. The full InChI is InChI=1S/C29H29F3N6O2S/c1-37(2)16-19-7-6-14-38(17-19)26-22(35-27(39)23-18-41-28(36-23)20-12-13-33-34-15-20)10-11-24(25(26)29(30,31)32)40-21-8-4-3-5-9-21/h3-5,8-13,15,18-19H,6-7,14,16-17H2,1-2H3,(H,35,39)/t19-/m1/s1.
What are the key properties of N-[2-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
N-[2-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 582.65 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 156788172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).