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

C29H29F3N6O3S — CID 167170936

IUPACN-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN(C)CC[C@@H]1CN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)CCO1
InChIInChI=1S/C29H29F3N6O3S/c1-37(2)13-11-21-17-38(14-15-40-21)26-22(35-27(39)23-18-42-28(36-23)19-10-12-33-34-16-19)8-9-24(25(26)29(30,31)32)41-20-6-4-3-5-7-20/h3-10,12,16,18,21H,11,13-15,17H2,1-2H3,(H,35,39)/t21-/m1/s1
InChIKeyBLFAKUJEJPXBHZ-OAQYLSRUSA-N
MW598.65 g/mol
LogP5.82
Rot. Bonds9

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

N-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 167170936) has the molecular formula C29H29F3N6O3S and a molecular weight of 598.65 g/mol. Its IUPAC name is N-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID167170936
Molecular FormulaC29H29F3N6O3S
Molecular Weight598.65 g/mol
Exact Mass598.20
IUPAC NameN-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN(C)CC[C@@H]1CN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)CCO1
InChIInChI=1S/C29H29F3N6O3S/c1-37(2)13-11-21-17-38(14-15-40-21)26-22(35-27(39)23-18-42-28(36-23)19-10-12-33-34-16-19)8-9-24(25(26)29(30,31)32)41-20-6-4-3-5-7-20/h3-10,12,16,18,21H,11,13-15,17H2,1-2H3,(H,35,39)/t21-/m1/s1
InChIKeyBLFAKUJEJPXBHZ-OAQYLSRUSA-N
XLogP5.82
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 167170936) is N-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is CN(C)CC[C@@H]1CN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)CCO1.
What is the InChIKey of N-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is BLFAKUJEJPXBHZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H29F3N6O3S/c1-37(2)13-11-21-17-38(14-15-40-21)26-22(35-27(39)23-18-42-28(36-23)19-10-12-33-34-16-19)8-9-24(25(26)29(30,31)32)41-20-6-4-3-5-7-20/h3-10,12,16,18,21H,11,13-15,17H2,1-2H3,(H,35,39)/t21-/m1/s1.
What are the key properties of N-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
N-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 598.65 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167170936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).