N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide

C21H24N4O6S2 — CID 95086858

About N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide

N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide (PubChem CID 95086858) has the molecular formula C21H24N4O6S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide
• PubChem CID: 95086858
• Molecular Formula: C21H24N4O6S2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.11
• IUPAC Name: N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1
• InChI: InChI=1S/C21H24N4O6S2/c1-13(2)18(23-19(26)16-4-3-11-31-16)20(27)24-7-9-25(10-8-24)33(29,30)14-5-6-15-17(12-14)32-21(28)22-15/h3-6,11-13,18H,7-10H2,1-2H3,(H,22,28)(H,23,26)/t18-/m0/s1
• InChIKey: KLWVCHCZLQDPER-SFHVURJKSA-N
• XLogP: 1.47
• TPSA: 132.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide (CID 95086858) is N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide is CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1.

What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide?

The InChIKey is KLWVCHCZLQDPER-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O6S2/c1-13(2)18(23-19(26)16-4-3-11-31-16)20(27)24-7-9-25(10-8-24)33(29,30)14-5-6-15-17(12-14)32-21(28)22-15/h3-6,11-13,18H,7-10H2,1-2H3,(H,22,28)(H,23,26)/t18-/m0/s1.

What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide?

N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-1-oxo-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]butan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 95086858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).