N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

C26H22N6O3S2 — CID 91512119

About N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 91512119) has the molecular formula C26H22N6O3S2 and a molecular weight of 530.64 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 91512119
• Molecular Formula: C26H22N6O3S2
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.12
• IUPAC Name: N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
• SMILES: NC(=O)CCn1c(NC(=O)c2csc(-c3cccs3)n2)nc2cc(NCC(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C26H22N6O3S2/c27-23(34)10-11-32-20-9-8-17(28-14-21(33)16-5-2-1-3-6-16)13-18(20)30-26(32)31-24(35)19-15-37-25(29-19)22-7-4-12-36-22/h1-9,12-13,15,28H,10-11,14H2,(H2,27,34)(H,30,31,35)
• InChIKey: LOPGRYIRBVBUBX-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 132.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (CID 91512119) is N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is NC(=O)CCn1c(NC(=O)c2csc(-c3cccs3)n2)nc2cc(NCC(=O)c3ccccc3)ccc21.

What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?

The InChIKey is LOPGRYIRBVBUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S2/c27-23(34)10-11-32-20-9-8-17(28-14-21(33)16-5-2-1-3-6-16)13-18(20)30-26(32)31-24(35)19-15-37-25(29-19)22-7-4-12-36-22/h1-9,12-13,15,28H,10-11,14H2,(H2,27,34)(H,30,31,35).

What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?

N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 530.64 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91512119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).