3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide

C28H30N6O3S — CID 73426369

IUPAC3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1cc(OCC2CCNCC2)cc(Oc2ccc(-c3nnc4n3CCCC4)cc2)c1
InChIInChI=1S/C28H30N6O3S/c35-27(31-28-30-12-14-38-28)21-15-23(36-18-19-8-10-29-11-9-19)17-24(16-21)37-22-6-4-20(5-7-22)26-33-32-25-3-1-2-13-34(25)26/h4-7,12,14-17,19,29H,1-3,8-11,13,18H2,(H,30,31,35)
InChIKeyYLFZUQJTZAQULP-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.16
Rot. Bonds8

About 3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide

3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 73426369) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID73426369
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1cc(OCC2CCNCC2)cc(Oc2ccc(-c3nnc4n3CCCC4)cc2)c1
InChIInChI=1S/C28H30N6O3S/c35-27(31-28-30-12-14-38-28)21-15-23(36-18-19-8-10-29-11-9-19)17-24(16-21)37-22-6-4-20(5-7-22)26-33-32-25-3-1-2-13-34(25)26/h4-7,12,14-17,19,29H,1-3,8-11,13,18H2,(H,30,31,35)
InChIKeyYLFZUQJTZAQULP-UHFFFAOYSA-N
XLogP5.16
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide with MolForge

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Related Compounds

3-[(2S)-1-methoxypropan-2-yl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 73426874
3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
CID 73426769
3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 73425735
3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide
CID 73425737
3-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-5-propoxy-N-(1,3-thiazol-2-yl)benzamide
CID 87417330
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide
CID 73425738
3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide
CID 87220925
3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide
CID 73427055
4-(4-methylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 16651068
3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-(4-methyl-1,3-thiazol-2-yl)-5-(oxan-4-ylmethoxy)benzamide
CID 88531908
3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 11363946
3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 70689789

Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide (CID 73426369) is 3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide is O=C(Nc1nccs1)c1cc(OCC2CCNCC2)cc(Oc2ccc(-c3nnc4n3CCCC4)cc2)c1.
What is the InChIKey of 3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is YLFZUQJTZAQULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c35-27(31-28-30-12-14-38-28)21-15-23(36-18-19-8-10-29-11-9-19)17-24(16-21)37-22-6-4-20(5-7-22)26-33-32-25-3-1-2-13-34(25)26/h4-7,12,14-17,19,29H,1-3,8-11,13,18H2,(H,30,31,35).
What are the key properties of 3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide?
3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 530.65 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 73426369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).