N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

C31H34FN5O2S — CID 167574872

IUPACN-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCCCCC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3cccc(F)c3)c2C)C1
InChIInChI=1S/C31H34FN5O2S/c1-3-4-5-8-22-9-7-16-37(19-22)29-21(2)28(39-25-11-6-10-24(32)17-25)13-12-26(29)35-30(38)27-20-40-31(36-27)23-14-15-33-34-18-23/h6,10-15,17-18,20,22H,3-5,7-9,16,19H2,1-2H3,(H,35,38)/t22-/m1/s1
InChIKeyGJVOVVURLRUZPH-JOCHJYFZSA-N
MW559.71 g/mol
LogP7.89
Rot. Bonds10

About N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 167574872) has the molecular formula C31H34FN5O2S and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID167574872
Molecular FormulaC31H34FN5O2S
Molecular Weight559.71 g/mol
Exact Mass559.24
IUPAC NameN-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCCCCC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3cccc(F)c3)c2C)C1
InChIInChI=1S/C31H34FN5O2S/c1-3-4-5-8-22-9-7-16-37(19-22)29-21(2)28(39-25-11-6-10-24(32)17-25)13-12-26(29)35-30(38)27-20-40-31(36-27)23-14-15-33-34-18-23/h6,10-15,17-18,20,22H,3-5,7-9,16,19H2,1-2H3,(H,35,38)/t22-/m1/s1
InChIKeyGJVOVVURLRUZPH-JOCHJYFZSA-N
XLogP7.89
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167638034
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-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167701459
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
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-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171103
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-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171006
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-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 167574872) is N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is CCCCC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3cccc(F)c3)c2C)C1.
What is the InChIKey of N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is GJVOVVURLRUZPH-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H34FN5O2S/c1-3-4-5-8-22-9-7-16-37(19-22)29-21(2)28(39-25-11-6-10-24(32)17-25)13-12-26(29)35-30(38)27-20-40-31(36-27)23-14-15-33-34-18-23/h6,10-15,17-18,20,22H,3-5,7-9,16,19H2,1-2H3,(H,35,38)/t22-/m1/s1.
What are the key properties of N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 559.71 g/mol, XLogP of 7.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluorophenoxy)-3-methyl-2-[(3R)-3-pentylpiperidin-1-yl]phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167574872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).