3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

C26H45N4O3S+ — CID 163127330

About 3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (PubChem CID 163127330) has the molecular formula C26H45N4O3S+ and a molecular weight of 493.74 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.

Molecular Properties

• Compound Name: 3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
• PubChem CID: 163127330
• Molecular Formula: C26H45N4O3S+
• Molecular Weight: 493.74 g/mol
• Exact Mass: 493.32
• IUPAC Name: 3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
• SMILES: O=C1OC2C(CCC(O)C2CN2CCN(C3CCCC[NH2+]3)CC2)CC1C1NC2CCCCC2S1
• InChI: InChI=1S/C26H44N4O3S/c31-21-9-8-17-15-18(25-28-20-5-1-2-6-22(20)34-25)26(32)33-24(17)19(21)16-29-11-13-30(14-12-29)23-7-3-4-10-27-23/h17-25,27-28,31H,1-16H2/p+1
• InChIKey: MPDIEIBUDXQLDM-UHFFFAOYSA-O
• XLogP: 0.97
• TPSA: 81.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.74
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?

The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one (CID 163127330) is 3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one.

What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?

The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is O=C1OC2C(CCC(O)C2CN2CCN(C3CCCC[NH2+]3)CC2)CC1C1NC2CCCCC2S1.

What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?

The InChIKey is MPDIEIBUDXQLDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H44N4O3S/c31-21-9-8-17-15-18(25-28-20-5-1-2-6-22(20)34-25)26(32)33-24(17)19(21)16-29-11-13-30(14-12-29)23-7-3-4-10-27-23/h17-25,27-28,31H,1-16H2/p+1.

What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one?

3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one has a molecular weight of 493.74 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one is sourced from PubChem (CID 163127330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).