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

C27H44N4O3S — CID 11866705

IUPACN-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
SMILESC[C@H](C(=O)N1CCN(C)CC1)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H44N4O3S/c1-16(24(34)31-12-10-30(7)11-13-31)18-8-9-27(6)14-19-22(17(2)21(27)23(18)33)29-25(35-19)28-20(32)15-26(3,4)5/h16-18,21,23,33H,8-15H2,1-7H3,(H,28,29,32)/t16-,17-,18+,21+,23-,27+/m0/s1
InChIKeyWTFGSUYIWICHMM-HRPXCYTGSA-N
MW504.74 g/mol
LogP3.98
Rot. Bonds4

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

N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide (PubChem CID 11866705) has the molecular formula C27H44N4O3S and a molecular weight of 504.74 g/mol. Its IUPAC name is N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
PubChem CID11866705
Molecular FormulaC27H44N4O3S
Molecular Weight504.74 g/mol
Exact Mass504.31
IUPAC NameN-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
SMILESC[C@H](C(=O)N1CCN(C)CC1)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H44N4O3S/c1-16(24(34)31-12-10-30(7)11-13-31)18-8-9-27(6)14-19-22(17(2)21(27)23(18)33)29-25(35-19)28-20(32)15-26(3,4)5/h16-18,21,23,33H,8-15H2,1-7H3,(H,28,29,32)/t16-,17-,18+,21+,23-,27+/m0/s1
InChIKeyWTFGSUYIWICHMM-HRPXCYTGSA-N
XLogP3.98
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.74
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide (CID 11866705) is N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide is C[C@H](C(=O)N1CCN(C)CC1)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide?
The InChIKey is WTFGSUYIWICHMM-HRPXCYTGSA-N. The full InChI is InChI=1S/C27H44N4O3S/c1-16(24(34)31-12-10-30(7)11-13-31)18-8-9-27(6)14-19-22(17(2)21(27)23(18)33)29-25(35-19)28-20(32)15-26(3,4)5/h16-18,21,23,33H,8-15H2,1-7H3,(H,28,29,32)/t16-,17-,18+,21+,23-,27+/m0/s1.
What are the key properties of N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide?
N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide has a molecular weight of 504.74 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 11866705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).