3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

C23H26N4O2S — CID 110265305

IUPAC3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cnc(Nc2cccc(C3CCCN3C(=O)CCOc3ccccc3C)n2)s1
InChIInChI=1S/C23H26N4O2S/c1-16-7-3-4-10-20(16)29-14-12-22(28)27-13-6-9-19(27)18-8-5-11-21(25-18)26-23-24-15-17(2)30-23/h3-5,7-8,10-11,15,19H,6,9,12-14H2,1-2H3,(H,24,25,26)
InChIKeyVGDZMYWBHCNBMO-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.03
Rot. Bonds7

About 3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 110265305) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
PubChem CID110265305
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cnc(Nc2cccc(C3CCCN3C(=O)CCOc3ccccc3C)n2)s1
InChIInChI=1S/C23H26N4O2S/c1-16-7-3-4-10-20(16)29-14-12-22(28)27-13-6-9-19(27)18-8-5-11-21(25-18)26-23-24-15-17(2)30-23/h3-5,7-8,10-11,15,19H,6,9,12-14H2,1-2H3,(H,24,25,26)
InChIKeyVGDZMYWBHCNBMO-UHFFFAOYSA-N
XLogP5.03
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1r)-1-(3-Methoxyphenyl)ethyl]-3-(4-Pyridin-4-Yl-1,3-Thiazol-2-Yl)urea
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CID 8123738
N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]-2-(2,4,6-trimethylphenoxy)acetamide
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2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 60097631
1-[(3-Ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405222
1-[(3-Propoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405796
1-[(2-Methoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
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2-(2-ethylphenoxy)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 2539487
2-(2-cyanophenoxy)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 4802690
2-(1-(4-ethoxybenzyl)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol
CID 16190850
4-[1-amino-2-(4-methoxyphenyl)ethyl]-N-pyridin-2-yl-1,3-thiazol-2-amine
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5-(6-(2-ethoxyphenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-N-propylthiazol-2-amine
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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (CID 110265305) is 3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is Cc1cnc(Nc2cccc(C3CCCN3C(=O)CCOc3ccccc3C)n2)s1.
What is the InChIKey of 3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is VGDZMYWBHCNBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16-7-3-4-10-20(16)29-14-12-22(28)27-13-6-9-19(27)18-8-5-11-21(25-18)26-23-24-15-17(2)30-23/h3-5,7-8,10-11,15,19H,6,9,12-14H2,1-2H3,(H,24,25,26).
What are the key properties of 3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 422.55 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenoxy)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 110265305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).