3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide

C25H24N4O3S — CID 152823581

IUPAC3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)C(NC(=O)c1cccc(N3CCOCC3)c1)=NC2
InChIInChI=1S/C25H24N4O3S/c30-24(27-16-21-5-2-12-33-21)18-6-7-19-15-26-23(22(19)14-18)28-25(31)17-3-1-4-20(13-17)29-8-10-32-11-9-29/h1-7,12-14H,8-11,15-16H2,(H,27,30)(H,26,28,31)
InChIKeySUJMXMVMJJJRHX-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.20
Rot. Bonds5

About 3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide

3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide (PubChem CID 152823581) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
PubChem CID152823581
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)C(NC(=O)c1cccc(N3CCOCC3)c1)=NC2
InChIInChI=1S/C25H24N4O3S/c30-24(27-16-21-5-2-12-33-21)18-6-7-19-15-26-23(22(19)14-18)28-25(31)17-3-1-4-20(13-17)29-8-10-32-11-9-29/h1-7,12-14H,8-11,15-16H2,(H,27,30)(H,26,28,31)
InChIKeySUJMXMVMJJJRHX-UHFFFAOYSA-N
XLogP3.20
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide?
The IUPAC name of 3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide (CID 152823581) is 3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide.
What is the SMILES notation for 3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide?
The canonical SMILES for 3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide is O=C(NCc1cccs1)c1ccc2c(c1)C(NC(=O)c1cccc(N3CCOCC3)c1)=NC2.
What is the InChIKey of 3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide?
The InChIKey is SUJMXMVMJJJRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c30-24(27-16-21-5-2-12-33-21)18-6-7-19-15-26-23(22(19)14-18)28-25(31)17-3-1-4-20(13-17)29-8-10-32-11-9-29/h1-7,12-14H,8-11,15-16H2,(H,27,30)(H,26,28,31).
What are the key properties of 3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide?
3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 152823581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).