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

C28H29N5O4S2 — CID 167701459

IUPACN-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2S(C)(=O)=O)C1
InChIInChI=1S/C28H29N5O4S2/c1-3-19-8-7-15-33(17-19)25-22(31-27(34)23-18-38-28(32-23)20-13-14-29-30-16-20)11-12-24(26(25)39(2,35)36)37-21-9-5-4-6-10-21/h4-6,9-14,16,18-19H,3,7-8,15,17H2,1-2H3,(H,31,34)/t19-/m1/s1
InChIKeyYLJNWGSMQJGOHT-LJQANCHMSA-N
MW563.71 g/mol
LogP5.67
Rot. Bonds8

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

N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 167701459) has the molecular formula C28H29N5O4S2 and a molecular weight of 563.71 g/mol. Its IUPAC name is N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID167701459
Molecular FormulaC28H29N5O4S2
Molecular Weight563.71 g/mol
Exact Mass563.17
IUPAC NameN-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
SMILESCC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2S(C)(=O)=O)C1
InChIInChI=1S/C28H29N5O4S2/c1-3-19-8-7-15-33(17-19)25-22(31-27(34)23-18-38-28(32-23)20-13-14-29-30-16-20)11-12-24(26(25)39(2,35)36)37-21-9-5-4-6-10-21/h4-6,9-14,16,18-19H,3,7-8,15,17H2,1-2H3,(H,31,34)/t19-/m1/s1
InChIKeyYLJNWGSMQJGOHT-LJQANCHMSA-N
XLogP5.67
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 156540667
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-[(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-[(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
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
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
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
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-[(2R)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167170923
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide
CID 156801096

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 167701459) is N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is CC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2S(C)(=O)=O)C1.
What is the InChIKey of N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is YLJNWGSMQJGOHT-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29N5O4S2/c1-3-19-8-7-15-33(17-19)25-22(31-27(34)23-18-38-28(32-23)20-13-14-29-30-16-20)11-12-24(26(25)39(2,35)36)37-21-9-5-4-6-10-21/h4-6,9-14,16,18-19H,3,7-8,15,17H2,1-2H3,(H,31,34)/t19-/m1/s1.
What are the key properties of N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?
N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 563.71 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-ethylpiperidin-1-yl]-3-methylsulfonyl-4-phenoxyphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167701459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).