N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide

C24H23N5OS — CID 130319551

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cc2ccc(N3CCNCC3)cc2cn1
InChIInChI=1S/C24H23N5OS/c25-20-6-4-17(23-2-1-11-31-23)14-21(20)28-24(30)22-13-16-3-5-19(12-18(16)15-27-22)29-9-7-26-8-10-29/h1-6,11-15,26H,7-10,25H2,(H,28,30)
InChIKeySRWKZCCXNJSFMX-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.21
Rot. Bonds4

About N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide (PubChem CID 130319551) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide
PubChem CID130319551
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cc2ccc(N3CCNCC3)cc2cn1
InChIInChI=1S/C24H23N5OS/c25-20-6-4-17(23-2-1-11-31-23)14-21(20)28-24(30)22-13-16-3-5-19(12-18(16)15-27-22)29-9-7-26-8-10-29/h1-6,11-15,26H,7-10,25H2,(H,28,30)
InChIKeySRWKZCCXNJSFMX-UHFFFAOYSA-N
XLogP4.21
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide (CID 130319551) is N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide?
The InChIKey is SRWKZCCXNJSFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c25-20-6-4-17(23-2-1-11-31-23)14-21(20)28-24(30)22-13-16-3-5-19(12-18(16)15-27-22)29-9-7-26-8-10-29/h1-6,11-15,26H,7-10,25H2,(H,28,30).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide is sourced from PubChem (CID 130319551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).