N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane

C29H45N5O5S5 — CID 160624066

About N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane

N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane (PubChem CID 160624066) has the molecular formula C29H45N5O5S5 and a molecular weight of 704.04 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane
• PubChem CID: 160624066
• Molecular Formula: C29H45N5O5S5
• Molecular Weight: 704.04 g/mol
• Exact Mass: 703.20
• IUPAC Name: N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane
• SMILES: CO[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@@H]21.S.S.S.S
• InChI: InChI=1S/C29H37N5O5S.4H2S/c1-32-11-13-33(14-12-32)29-30-21(17-40-29)18-7-9-20(10-8-18)27(36)31-24(19-5-3-4-6-19)28(37)34-15-23(38-2)26-25(34)22(35)16-39-26;;;;/h7-10,17,19,23-26H,3-6,11-16H2,1-2H3,(H,31,36);4*1H2/t23-,24+,25-,26-;;;;/m1..../s1
• InChIKey: RHBLJLOUZKKCJR-HQJDIKLLSA-N
• XLogP: 2.50
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.04
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane?

The IUPAC name of N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane (CID 160624066) is N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane.

What is the SMILES notation for N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane?

The canonical SMILES for N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane is CO[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@@H]21.S.S.S.S.

What is the InChIKey of N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane?

The InChIKey is RHBLJLOUZKKCJR-HQJDIKLLSA-N. The full InChI is InChI=1S/C29H37N5O5S.4H2S/c1-32-11-13-33(14-12-32)29-30-21(17-40-29)18-7-9-20(10-8-18)27(36)31-24(19-5-3-4-6-19)28(37)34-15-23(38-2)26-25(34)22(35)16-39-26;;;;/h7-10,17,19,23-26H,3-6,11-16H2,1-2H3,(H,31,36);4*1H2/t23-,24+,25-,26-;;;;/m1..../s1.

What are the key properties of N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane?

N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane has a molecular weight of 704.04 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide;sulfane is sourced from PubChem (CID 160624066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).