N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide

C21H21N5O3S — CID 97446604

About N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide

N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 97446604) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 97446604
• Molecular Formula: C21H21N5O3S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.14
• IUPAC Name: N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
• SMILES: CN1CCN(c2ccc3c(-c4ncc(C(=O)NCc5ccco5)s4)noc3c2)CC1
• InChI: InChI=1S/C21H21N5O3S/c1-25-6-8-26(9-7-25)14-4-5-16-17(11-14)29-24-19(16)21-23-13-18(30-21)20(27)22-12-15-3-2-10-28-15/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,27)
• InChIKey: XIXSGSWEQMJWMT-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 87.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide (CID 97446604) is N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide is CN1CCN(c2ccc3c(-c4ncc(C(=O)NCc5ccco5)s4)noc3c2)CC1.

What is the InChIKey of N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is XIXSGSWEQMJWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-25-6-8-26(9-7-25)14-4-5-16-17(11-14)29-24-19(16)21-23-13-18(30-21)20(27)22-12-15-3-2-10-28-15/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,27).

What are the key properties of N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide?

N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97446604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).