1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone

C25H28N4O2S — CID 164564491

IUPAC1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone
SMILESC=C(NCc1ccc(C)cc1)c1cc(OC2CCN(C(C)=O)CC2)c(-c2cnsc2)cn1
InChIInChI=1S/C25H28N4O2S/c1-17-4-6-20(7-5-17)13-26-18(2)24-12-25(23(15-27-24)21-14-28-32-16-21)31-22-8-10-29(11-9-22)19(3)30/h4-7,12,14-16,22,26H,2,8-11,13H2,1,3H3
InChIKeyNUYQBAHGQLCOQO-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.66
Rot. Bonds7

About 1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone

1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone (PubChem CID 164564491) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone
PubChem CID164564491
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone
SMILESC=C(NCc1ccc(C)cc1)c1cc(OC2CCN(C(C)=O)CC2)c(-c2cnsc2)cn1
InChIInChI=1S/C25H28N4O2S/c1-17-4-6-20(7-5-17)13-26-18(2)24-12-25(23(15-27-24)21-14-28-32-16-21)31-22-8-10-29(11-9-22)19(3)30/h4-7,12,14-16,22,26H,2,8-11,13H2,1,3H3
InChIKeyNUYQBAHGQLCOQO-UHFFFAOYSA-N
XLogP4.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-acetylpiperidin-4-yl)oxy-N-[(4-chlorophenyl)methyl]-5-(1,2-thiazol-3-yl)pyridine-2-carboxamide
CID 167154116
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide
CID 91920081
methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 164564588
4-(1-acetylpiperidin-4-yl)oxy-5-[1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]-N-[(4-chlorophenyl)methyl]pyridine-2-carboxamide
CID 174020365
4-[[[4-(4-methylphenoxy)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122021103
4-[[(7S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]oxy]-N-[(4-chlorophenyl)methyl]-5-(2-methyl-1,3-thiazol-5-yl)pyridine-2-carboxamide
CID 170938938
1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea
CID 172887559
5-(4-methylphenyl)-N-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]pyridine-2-carboxamide
CID 143500950
1-acetyl-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]piperidine-4-carboxamide
CID 108725376
5-(cyclopropylamino)-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
CID 109271773
3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 121397723
4-(1-acetylpiperidin-4-yl)oxy-5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1-hydroxy-N-[(4-methylphenyl)methyl]pyridin-1-ium-2-carboxamide
CID 164564445

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone (CID 164564491) is 1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone is C=C(NCc1ccc(C)cc1)c1cc(OC2CCN(C(C)=O)CC2)c(-c2cnsc2)cn1.
What is the InChIKey of 1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone?
The InChIKey is NUYQBAHGQLCOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-17-4-6-20(7-5-17)13-26-18(2)24-12-25(23(15-27-24)21-14-28-32-16-21)31-22-8-10-29(11-9-22)19(3)30/h4-7,12,14-16,22,26H,2,8-11,13H2,1,3H3.
What are the key properties of 1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone?
1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone has a molecular weight of 448.59 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[1-[(4-methylphenyl)methylamino]ethenyl]-5-(1,2-thiazol-4-yl)-4-pyridinyl]oxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 164564491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).