(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one

C28H42N5O2S+ — CID 11866514

About (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one

(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one (PubChem CID 11866514) has the molecular formula C28H42N5O2S+ and a molecular weight of 512.74 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
• PubChem CID: 11866514
• Molecular Formula: C28H42N5O2S+
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.31
• IUPAC Name: (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
• SMILES: C[C@H](C(=O)N1CC[NH+](C)CC1)[C@@H]1CC[C@@]2(C)Cc3sc(NCCc4ccccn4)nc3[C@@H](C)[C@@H]2[C@H]1O
• InChI: InChI=1S/C28H41N5O2S/c1-18(26(35)33-15-13-32(4)14-16-33)21-8-10-28(3)17-22-24(19(2)23(28)25(21)34)31-27(36-22)30-12-9-20-7-5-6-11-29-20/h5-7,11,18-19,21,23,25,34H,8-10,12-17H2,1-4H3,(H,30,31)/p+1/t18-,19-,21-,23+,25-,28-/m0/s1
• InChIKey: NGONPJVVRGPKKL-BDIWSRCLSA-O
• XLogP: 2.24
• TPSA: 82.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?

The IUPAC name of (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one (CID 11866514) is (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one.

What is the SMILES notation for (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?

The canonical SMILES for (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one is C[C@H](C(=O)N1CC[NH+](C)CC1)[C@@H]1CC[C@@]2(C)Cc3sc(NCCc4ccccn4)nc3[C@@H](C)[C@@H]2[C@H]1O.

What is the InChIKey of (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?

The InChIKey is NGONPJVVRGPKKL-BDIWSRCLSA-O. The full InChI is InChI=1S/C28H41N5O2S/c1-18(26(35)33-15-13-32(4)14-16-33)21-8-10-28(3)17-22-24(19(2)23(28)25(21)34)31-27(36-22)30-12-9-20-7-5-6-11-29-20/h5-7,11,18-19,21,23,25,34H,8-10,12-17H2,1-4H3,(H,30,31)/p+1/t18-,19-,21-,23+,25-,28-/m0/s1.

What are the key properties of (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?

(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one has a molecular weight of 512.74 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(2-pyridin-2-ylethylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one is sourced from PubChem (CID 11866514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).