N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

C28H28FN5O2S — CID 167638034

IUPACN-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3cccc(F)c3)c2C)C1
InChIInChI=1S/C28H28FN5O2S/c1-3-19-6-5-13-34(16-19)26-18(2)25(36-22-8-4-7-21(29)14-22)10-9-23(26)32-27(35)24-17-37-28(33-24)20-11-12-30-31-15-20/h4,7-12,14-15,17,19H,3,5-6,13,16H2,1-2H3,(H,32,35)/t19-/m1/s1
InChIKeyOTJLXVLYEAUHMT-LJQANCHMSA-N
MW517.63 g/mol
LogP6.72
Rot. Bonds7

About N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 167638034) has the molecular formula C28H28FN5O2S and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID167638034
Molecular FormulaC28H28FN5O2S
Molecular Weight517.63 g/mol
Exact Mass517.19
IUPAC NameN-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3cccc(F)c3)c2C)C1
InChIInChI=1S/C28H28FN5O2S/c1-3-19-6-5-13-34(16-19)26-18(2)25(36-22-8-4-7-21(29)14-22)10-9-23(26)32-27(35)24-17-37-28(33-24)20-11-12-30-31-15-20/h4,7-12,14-15,17,19H,3,5-6,13,16H2,1-2H3,(H,32,35)/t19-/m1/s1
InChIKeyOTJLXVLYEAUHMT-LJQANCHMSA-N
XLogP6.72
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167574872
N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167701459
tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate
CID 167658285
tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate
CID 167608594
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 156540667
tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 167170912
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171068
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171103
N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171006
tert-butyl 3-[(3S)-1-[3-anilino-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate
CID 167627442
N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171123
N-[2-[(2R)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167170923

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 167638034) is N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is CC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3cccc(F)c3)c2C)C1.
What is the InChIKey of N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is OTJLXVLYEAUHMT-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28FN5O2S/c1-3-19-6-5-13-34(16-19)26-18(2)25(36-22-8-4-7-21(29)14-22)10-9-23(26)32-27(35)24-17-37-28(33-24)20-11-12-30-31-15-20/h4,7-12,14-15,17,19H,3,5-6,13,16H2,1-2H3,(H,32,35)/t19-/m1/s1.
What are the key properties of N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167638034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).