N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide

C22H27N5O3S — CID 24612699

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide (PubChem CID 24612699) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide
• PubChem CID: 24612699
• Molecular Formula: C22H27N5O3S
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.18
• IUPAC Name: N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide
• SMILES: CCCNC(=O)CN1CCN(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)CC1
• InChI: InChI=1S/C22H27N5O3S/c1-2-9-23-20(28)15-26-10-12-27(13-11-26)22(29)24-14-16-7-8-18(30-16)21-25-17-5-3-4-6-19(17)31-21/h3-8H,2,9-15H2,1H3,(H,23,28)(H,24,29)
• InChIKey: JFWUBGBMBUIKPW-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 90.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide?

The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide (CID 24612699) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide?

The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide is CCCNC(=O)CN1CCN(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)CC1.

What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide?

The InChIKey is JFWUBGBMBUIKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-2-9-23-20(28)15-26-10-12-27(13-11-26)22(29)24-14-16-7-8-18(30-16)21-25-17-5-3-4-6-19(17)31-21/h3-8H,2,9-15H2,1H3,(H,23,28)(H,24,29).

What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide?

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 24612699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).