1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

C23H22N6O2S — CID 154669257

About 1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide (PubChem CID 154669257) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
• PubChem CID: 154669257
• Molecular Formula: C23H22N6O2S
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.15
• IUPAC Name: 1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
• SMILES: NCCn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)c1
• InChI: InChI=1S/C23H22N6O2S/c24-7-11-29-10-6-19(14-29)22(31)26-13-21(30)28-23-27-20(15-32-23)18-3-1-2-17(12-18)16-4-8-25-9-5-16/h1-6,8-10,12,14-15H,7,11,13,24H2,(H,26,31)(H,27,28,30)
• InChIKey: ZVZALOYMBRIXBN-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

The IUPAC name of 1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide (CID 154669257) is 1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

The canonical SMILES for 1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is NCCn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)c1.

What is the InChIKey of 1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

The InChIKey is ZVZALOYMBRIXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c24-7-11-29-10-6-19(14-29)22(31)26-13-21(30)28-23-27-20(15-32-23)18-3-1-2-17(12-18)16-4-8-25-9-5-16/h1-6,8-10,12,14-15H,7,11,13,24H2,(H,26,31)(H,27,28,30).

What are the key properties of 1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?

1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 154669257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).