N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

C29H39N5O4S2 — CID 68683905

About N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 68683905) has the molecular formula C29H39N5O4S2 and a molecular weight of 585.80 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 68683905
• Molecular Formula: C29H39N5O4S2
• Molecular Weight: 585.80 g/mol
• Exact Mass: 585.24
• IUPAC Name: N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: CS[C@H]1CN(C(=O)C(CC(C)(C)C)NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C29H39N5O4S2/c1-29(2,3)14-20(27(37)34-15-23(39-5)25-24(34)22(35)16-38-25)30-26(36)19-8-6-18(7-9-19)21-17-40-28(31-21)33-12-10-32(4)11-13-33/h6-9,17,20,23-25H,10-16H2,1-5H3,(H,30,36)/t20?,23-,24+,25+/m0/s1
• InChIKey: RTPFYIKUMLWRMC-IXKUDPDQSA-N
• XLogP: 3.01
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.80
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 68683905) is N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CS[C@H]1CN(C(=O)C(CC(C)(C)C)NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)[C@@H]2C(=O)CO[C@H]12.

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

The InChIKey is RTPFYIKUMLWRMC-IXKUDPDQSA-N. The full InChI is InChI=1S/C29H39N5O4S2/c1-29(2,3)14-20(27(37)34-15-23(39-5)25-24(34)22(35)16-38-25)30-26(36)19-8-6-18(7-9-19)21-17-40-28(31-21)33-12-10-32(4)11-13-33/h6-9,17,20,23-25H,10-16H2,1-5H3,(H,30,36)/t20?,23-,24+,25+/m0/s1.

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

N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 585.80 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 68683905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).