N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide

C29H41N4O4S+ — CID 11882683

IUPACN-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)N4CC[NH+](C)CC4)[C@H](O)[C@H]2[C@@H]3C)cc1
InChIInChI=1S/C29H40N4O4S/c1-17(27(36)33-14-12-32(4)13-15-33)21-10-11-29(3)16-22-24(18(2)23(29)25(21)34)30-28(38-22)31-26(35)19-6-8-20(37-5)9-7-19/h6-9,17-18,21,23,25,34H,10-16H2,1-5H3,(H,30,31,35)/p+1/t17-,18-,21+,23+,25-,29-/m0/s1
InChIKeyZBJPJKXVGNCWRX-LMZZFGNRSA-O
MW541.74 g/mol
LogP2.45
Rot. Bonds5

About N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide

N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide (PubChem CID 11882683) has the molecular formula C29H41N4O4S+ and a molecular weight of 541.74 g/mol. Its IUPAC name is N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
PubChem CID11882683
Molecular FormulaC29H41N4O4S+
Molecular Weight541.74 g/mol
Exact Mass541.28
IUPAC NameN-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)N4CC[NH+](C)CC4)[C@H](O)[C@H]2[C@@H]3C)cc1
InChIInChI=1S/C29H40N4O4S/c1-17(27(36)33-14-12-32(4)13-15-33)21-10-11-29(3)16-22-24(18(2)23(29)25(21)34)30-28(38-22)31-26(35)19-6-8-20(37-5)9-7-19/h6-9,17-18,21,23,25,34H,10-16H2,1-5H3,(H,30,31,35)/p+1/t17-,18-,21+,23+,25-,29-/m0/s1
InChIKeyZBJPJKXVGNCWRX-LMZZFGNRSA-O
XLogP2.45
TPSA96.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.74
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide (CID 11882683) is N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]([C@H](C)C(=O)N4CC[NH+](C)CC4)[C@H](O)[C@H]2[C@@H]3C)cc1.
What is the InChIKey of N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide?
The InChIKey is ZBJPJKXVGNCWRX-LMZZFGNRSA-O. The full InChI is InChI=1S/C29H40N4O4S/c1-17(27(36)33-14-12-32(4)13-15-33)21-10-11-29(3)16-22-24(18(2)23(29)25(21)34)30-28(38-22)31-26(35)19-6-8-20(37-5)9-7-19/h6-9,17-18,21,23,25,34H,10-16H2,1-5H3,(H,30,31,35)/p+1/t17-,18-,21+,23+,25-,29-/m0/s1.
What are the key properties of N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide?
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide has a molecular weight of 541.74 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 11882683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).