N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

C30H34N4O3S — CID 143463857

IUPACN-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCC1C=c2[nH]nc(/C=C/c3cccc(CN4CCC5(CC4)OCCO5)c3)c2=CC1NC(=O)Cc1cccs1
InChIInChI=1S/C30H34N4O3S/c1-21-16-28-25(19-27(21)31-29(35)18-24-6-3-15-38-24)26(32-33-28)8-7-22-4-2-5-23(17-22)20-34-11-9-30(10-12-34)36-13-14-37-30/h2-8,15-17,19,21,27,33H,9-14,18,20H2,1H3,(H,31,35)/b8-7+
InChIKeyZSFZHLPPBXHNBM-BQYQJAHWSA-N
MW530.69 g/mol
LogP2.92
Rot. Bonds7

About N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (PubChem CID 143463857) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
PubChem CID143463857
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC NameN-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCC1C=c2[nH]nc(/C=C/c3cccc(CN4CCC5(CC4)OCCO5)c3)c2=CC1NC(=O)Cc1cccs1
InChIInChI=1S/C30H34N4O3S/c1-21-16-28-25(19-27(21)31-29(35)18-24-6-3-15-38-24)26(32-33-28)8-7-22-4-2-5-23(17-22)20-34-11-9-30(10-12-34)36-13-14-37-30/h2-8,15-17,19,21,27,33H,9-14,18,20H2,1H3,(H,31,35)/b8-7+
InChIKeyZSFZHLPPBXHNBM-BQYQJAHWSA-N
XLogP2.92
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (CID 143463857) is N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is CC1C=c2[nH]nc(/C=C/c3cccc(CN4CCC5(CC4)OCCO5)c3)c2=CC1NC(=O)Cc1cccs1.
What is the InChIKey of N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The InChIKey is ZSFZHLPPBXHNBM-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-21-16-28-25(19-27(21)31-29(35)18-24-6-3-15-38-24)26(32-33-28)8-7-22-4-2-5-23(17-22)20-34-11-9-30(10-12-34)36-13-14-37-30/h2-8,15-17,19,21,27,33H,9-14,18,20H2,1H3,(H,31,35)/b8-7+.
What are the key properties of N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide has a molecular weight of 530.69 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 143463857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).