N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide

C37H44N4O3S — CID 22180398

IUPACN-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide
SMILESCCNC(=O)C1(CCCN2CCN(c3ccc4c(c3)C(=O)N(CC3CCCCO3)C4)CC2)c2ccccc2Sc2ccccc21
InChIInChI=1S/C37H44N4O3S/c1-2-38-36(43)37(31-11-3-5-13-33(31)45-34-14-6-4-12-32(34)37)17-9-18-39-19-21-40(22-20-39)28-16-15-27-25-41(35(42)30(27)24-28)26-29-10-7-8-23-44-29/h3-6,11-16,24,29H,2,7-10,17-23,25-26H2,1H3,(H,38,43)
InChIKeyVUJIPOIMLVXYIU-UHFFFAOYSA-N
MW624.85 g/mol
LogP5.70
Rot. Bonds9

About N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide

N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide (PubChem CID 22180398) has the molecular formula C37H44N4O3S and a molecular weight of 624.85 g/mol. Its IUPAC name is N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide.

Molecular Properties

Compound NameN-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide
PubChem CID22180398
Molecular FormulaC37H44N4O3S
Molecular Weight624.85 g/mol
Exact Mass624.31
IUPAC NameN-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide
SMILESCCNC(=O)C1(CCCN2CCN(c3ccc4c(c3)C(=O)N(CC3CCCCO3)C4)CC2)c2ccccc2Sc2ccccc21
InChIInChI=1S/C37H44N4O3S/c1-2-38-36(43)37(31-11-3-5-13-33(31)45-34-14-6-4-12-32(34)37)17-9-18-39-19-21-40(22-20-39)28-16-15-27-25-41(35(42)30(27)24-28)26-29-10-7-8-23-44-29/h3-6,11-16,24,29H,2,7-10,17-23,25-26H2,1H3,(H,38,43)
InChIKeyVUJIPOIMLVXYIU-UHFFFAOYSA-N
XLogP5.70
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.85
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide?
The IUPAC name of N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide (CID 22180398) is N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide.
What is the SMILES notation for N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide?
The canonical SMILES for N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide is CCNC(=O)C1(CCCN2CCN(c3ccc4c(c3)C(=O)N(CC3CCCCO3)C4)CC2)c2ccccc2Sc2ccccc21.
What is the InChIKey of N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide?
The InChIKey is VUJIPOIMLVXYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O3S/c1-2-38-36(43)37(31-11-3-5-13-33(31)45-34-14-6-4-12-32(34)37)17-9-18-39-19-21-40(22-20-39)28-16-15-27-25-41(35(42)30(27)24-28)26-29-10-7-8-23-44-29/h3-6,11-16,24,29H,2,7-10,17-23,25-26H2,1H3,(H,38,43).
What are the key properties of N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide?
N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide has a molecular weight of 624.85 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-[3-[4-[2-(oxan-2-ylmethyl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]propyl]thioxanthene-9-carboxamide is sourced from PubChem (CID 22180398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).