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

C31H43N5O4S — CID 140563645

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

2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 140563645) has the molecular formula C31H43N5O4S and a molecular weight of 581.78 g/mol. Its IUPAC name is 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 140563645
• Molecular Formula: C31H43N5O4S
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.30
• IUPAC Name: 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: CCC[C@@H]1CN(C(=O)[C@H](c2cc(-c3csc(N4CCN(C)CC4)n3)ccc2C(N)=O)C(C)(C)CC)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C31H43N5O4S/c1-6-8-20-16-36(26-24(37)17-40-27(20)26)29(39)25(31(3,4)7-2)22-15-19(9-10-21(22)28(32)38)23-18-41-30(33-23)35-13-11-34(5)12-14-35/h9-10,15,18,20,25-27H,6-8,11-14,16-17H2,1-5H3,(H2,32,38)/t20-,25+,26-,27-/m1/s1
• InChIKey: QWDSGPSSTYYLKP-CBTSXZFNSA-N
• XLogP: 3.78
• TPSA: 109.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 140563645) is 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

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

The canonical SMILES for 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CCC[C@@H]1CN(C(=O)[C@H](c2cc(-c3csc(N4CCN(C)CC4)n3)ccc2C(N)=O)C(C)(C)CC)[C@@H]2C(=O)CO[C@H]12.

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

The InChIKey is QWDSGPSSTYYLKP-CBTSXZFNSA-N. The full InChI is InChI=1S/C31H43N5O4S/c1-6-8-20-16-36(26-24(37)17-40-27(20)26)29(39)25(31(3,4)7-2)22-15-19(9-10-21(22)28(32)38)23-18-41-30(33-23)35-13-11-34(5)12-14-35/h9-10,15,18,20,25-27H,6-8,11-14,16-17H2,1-5H3,(H2,32,38)/t20-,25+,26-,27-/m1/s1.

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

2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 581.78 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 140563645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).