N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

C28H35N5O5S — CID 68685905

About N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 68685905) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 68685905
• Molecular Formula: C28H35N5O5S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)N5C[C@H](O)[C@H]6OCC(=O)[C@H]65)CCCCC4)cc3)cs2)CC1
• InChI: InChI=1S/C28H35N5O5S/c1-31-11-13-32(14-12-31)27-29-20(17-39-27)18-5-7-19(8-6-18)25(36)30-28(9-3-2-4-10-28)26(37)33-15-21(34)24-23(33)22(35)16-38-24/h5-8,17,21,23-24,34H,2-4,9-16H2,1H3,(H,30,36)/t21-,23+,24+/m0/s1
• InChIKey: PRCIHRCUTPYVNF-QPTUXGOLSA-N
• XLogP: 1.53
• TPSA: 115.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 68685905) is N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)N5C[C@H](O)[C@H]6OCC(=O)[C@H]65)CCCCC4)cc3)cs2)CC1.

What is the InChIKey of N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The InChIKey is PRCIHRCUTPYVNF-QPTUXGOLSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-31-11-13-32(14-12-31)27-29-20(17-39-27)18-5-7-19(8-6-18)25(36)30-28(9-3-2-4-10-28)26(37)33-15-21(34)24-23(33)22(35)16-38-24/h5-8,17,21,23-24,34H,2-4,9-16H2,1H3,(H,30,36)/t21-,23+,24+/m0/s1.

What are the key properties of N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 553.69 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 68685905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).