N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide

C28H31N5O2S — CID 71549883

IUPACN-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccc(CN4CCOCC4)cc3)c2c1)C(c1ccsc1)N1CCCC1
InChIInChI=1S/C28H31N5O2S/c34-28(27(22-9-16-36-19-22)33-10-1-2-11-33)29-23-7-8-25-24(17-23)26(31-30-25)21-5-3-20(4-6-21)18-32-12-14-35-15-13-32/h3-9,16-17,19,27H,1-2,10-15,18H2,(H,29,34)(H,30,31)
InChIKeyWJRXVXGKSHWFNF-UHFFFAOYSA-N
MW501.66 g/mol
LogP4.90
Rot. Bonds7

About N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide

N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide (PubChem CID 71549883) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
PubChem CID71549883
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC NameN-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccc(CN4CCOCC4)cc3)c2c1)C(c1ccsc1)N1CCCC1
InChIInChI=1S/C28H31N5O2S/c34-28(27(22-9-16-36-19-22)33-10-1-2-11-33)29-23-7-8-25-24(17-23)26(31-30-25)21-5-3-20(4-6-21)18-32-12-14-35-15-13-32/h3-9,16-17,19,27H,1-2,10-15,18H2,(H,29,34)(H,30,31)
InChIKeyWJRXVXGKSHWFNF-UHFFFAOYSA-N
XLogP4.90
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.90
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-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide
CID 86711069
(2R)-N-[3-(4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-2-ylacetamide
CID 134567176
3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one
CID 147516407
3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one
CID 157413607
N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
CID 118735382
2-methoxy-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide
CID 86710947
N-[4-(morpholin-4-ylmethyl)phenyl]-5-(propanoylamino)-1H-indazole-3-carboxamide
CID 175258856
4-(morpholin-4-ylmethyl)-N-(1-thiophen-3-ylethyl)aniline
CID 62089964
1-(2,6-diethylphenyl)-3-[3-(4-morpholin-4-ylphenyl)-1H-indazol-5-yl]urea
CID 86710981
3-[3-(morpholin-4-ylmethyl)phenyl]-1H-indazole-5-carboxylic acid
CID 39219781
N-[4-[(dimethylamino)methyl]phenyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[4-(piperidin-1-ylmethyl)phenyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazole-3-carboxamide
CID 160681603

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The IUPAC name of N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide (CID 71549883) is N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide is O=C(Nc1ccc2[nH]nc(-c3ccc(CN4CCOCC4)cc3)c2c1)C(c1ccsc1)N1CCCC1.
What is the InChIKey of N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The InChIKey is WJRXVXGKSHWFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c34-28(27(22-9-16-36-19-22)33-10-1-2-11-33)29-23-7-8-25-24(17-23)26(31-30-25)21-5-3-20(4-6-21)18-32-12-14-35-15-13-32/h3-9,16-17,19,27H,1-2,10-15,18H2,(H,29,34)(H,30,31).
What are the key properties of N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide has a molecular weight of 501.66 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide is sourced from PubChem (CID 71549883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).