N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide

C29H39N5O5S — CID 25010300

About N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide

N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 25010300) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
• PubChem CID: 25010300
• Molecular Formula: C29H39N5O5S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.27
• IUPAC Name: N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
• SMILES: COCCN1CCN(c2nc(-c3ccc(C(=O)N[C@@H](CC(C)C)C(=O)N4CC[C@H]5OCC(=O)[C@H]54)cc3)cs2)CC1
• InChI: InChI=1S/C29H39N5O5S/c1-19(2)16-22(28(37)34-9-8-25-26(34)24(35)17-39-25)30-27(36)21-6-4-20(5-7-21)23-18-40-29(31-23)33-12-10-32(11-13-33)14-15-38-3/h4-7,18-19,22,25-26H,8-17H2,1-3H3,(H,30,36)/t22-,25+,26+/m0/s1
• InChIKey: LQPBIMKUGYLYAP-HDYLNDSGSA-N
• XLogP: 2.29
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide (CID 25010300) is N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide is COCCN1CCN(c2nc(-c3ccc(C(=O)N[C@@H](CC(C)C)C(=O)N4CC[C@H]5OCC(=O)[C@H]54)cc3)cs2)CC1.

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

The InChIKey is LQPBIMKUGYLYAP-HDYLNDSGSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-19(2)16-22(28(37)34-9-8-25-26(34)24(35)17-39-25)30-27(36)21-6-4-20(5-7-21)23-18-40-29(31-23)33-12-10-32(11-13-33)14-15-38-3/h4-7,18-19,22,25-26H,8-17H2,1-3H3,(H,30,36)/t22-,25+,26+/m0/s1.

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

N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 569.73 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 25010300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).