2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide

C28H31N5O2S — CID 86711069

IUPAC2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide
SMILESCN1CCC(Oc2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)N5CCC5)cc34)cc2)CC1
InChIInChI=1S/C28H31N5O2S/c1-32-14-9-23(10-15-32)35-22-6-3-19(4-7-22)26-24-17-21(5-8-25(24)30-31-26)29-28(34)27(33-12-2-13-33)20-11-16-36-18-20/h3-8,11,16-18,23,27H,2,9-10,12-15H2,1H3,(H,29,34)(H,30,31)
InChIKeyMGIILXHTOAUBAP-UHFFFAOYSA-N
MW501.66 g/mol
LogP5.15
Rot. Bonds7

About 2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide

2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide (PubChem CID 86711069) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound Name2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide
PubChem CID86711069
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC Name2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide
SMILESCN1CCC(Oc2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)N5CCC5)cc34)cc2)CC1
InChIInChI=1S/C28H31N5O2S/c1-32-14-9-23(10-15-32)35-22-6-3-19(4-7-22)26-24-17-21(5-8-25(24)30-31-26)29-28(34)27(33-12-2-13-33)20-11-16-36-18-20/h3-8,11,16-18,23,27H,2,9-10,12-15H2,1H3,(H,29,34)(H,30,31)
InChIKeyMGIILXHTOAUBAP-UHFFFAOYSA-N
XLogP5.15
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
CID 86710994
2-methoxy-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide
CID 86710947
N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
CID 71549883
1-(2-fluorophenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]urea
CID 86710953
3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one
CID 147516407
N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
CID 118735382
N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide
CID 134567072
(2R)-N-[3-(4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-2-ylacetamide
CID 134567176
1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one
CID 147537837
3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide
CID 86711000
N-[(1R)-1-(3-methoxyphenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide
CID 86711054
1-(4-methoxy-2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one
CID 147125187

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide?
The IUPAC name of 2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide (CID 86711069) is 2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for 2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide?
The canonical SMILES for 2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide is CN1CCC(Oc2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)N5CCC5)cc34)cc2)CC1.
What is the InChIKey of 2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide?
The InChIKey is MGIILXHTOAUBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-32-14-9-23(10-15-32)35-22-6-3-19(4-7-22)26-24-17-21(5-8-25(24)30-31-26)29-28(34)27(33-12-2-13-33)20-11-16-36-18-20/h3-8,11,16-18,23,27H,2,9-10,12-15H2,1H3,(H,29,34)(H,30,31).
What are the key properties of 2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide?
2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide has a molecular weight of 501.66 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 86711069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).