N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide

C25H33FN4O4S — CID 70332908

About N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide

N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide (PubChem CID 70332908) has the molecular formula C25H33FN4O4S and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide
• PubChem CID: 70332908
• Molecular Formula: C25H33FN4O4S
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.22
• IUPAC Name: N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide
• SMILES: CN[C@@H](C)C1=NCC(c2ccc(C(=O)NC(CC(C)C)C(=O)N3C[C@H](F)[C@H]4OCC(=O)[C@H]43)cc2)S1
• InChI: InChI=1S/C25H33FN4O4S/c1-13(2)9-18(25(33)30-11-17(26)22-21(30)19(31)12-34-22)29-23(32)16-7-5-15(6-8-16)20-10-28-24(35-20)14(3)27-4/h5-8,13-14,17-18,20-22,27H,9-12H2,1-4H3,(H,29,32)/t14-,17-,18?,20?,21+,22+/m0/s1
• InChIKey: DDGOAZUFZSEYHS-RQRSYBDNSA-N
• XLogP: 2.14
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide?

The IUPAC name of N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide (CID 70332908) is N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide.

What is the SMILES notation for N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide?

The canonical SMILES for N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide is CN[C@@H](C)C1=NCC(c2ccc(C(=O)NC(CC(C)C)C(=O)N3C[C@H](F)[C@H]4OCC(=O)[C@H]43)cc2)S1.

What is the InChIKey of N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide?

The InChIKey is DDGOAZUFZSEYHS-RQRSYBDNSA-N. The full InChI is InChI=1S/C25H33FN4O4S/c1-13(2)9-18(25(33)30-11-17(26)22-21(30)19(31)12-34-22)29-23(32)16-7-5-15(6-8-16)20-10-28-24(35-20)14(3)27-4/h5-8,13-14,17-18,20-22,27H,9-12H2,1-4H3,(H,29,32)/t14-,17-,18?,20?,21+,22+/m0/s1.

What are the key properties of N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide?

N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide has a molecular weight of 504.63 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[(1S)-1-(methylamino)ethyl]-4,5-dihydro-1,3-thiazol-5-yl]benzamide is sourced from PubChem (CID 70332908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).