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

C33H45N5O3S — CID 11882732

IUPACN-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESC#CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C33H45N5O3S/c1-7-14-37(6)31(41)21(2)25-12-13-33(4)19-26-28(22(3)27(33)29(25)39)34-32(42-26)35-30(40)24-10-8-23(9-11-24)20-38-17-15-36(5)16-18-38/h1,8-11,21-22,25,27,29,39H,12-20H2,2-6H3,(H,34,35,40)/t21-,22-,25+,27+,29-,33-/m0/s1
InChIKeyOPQJNJOATXMOEY-URODKANYSA-N
MW591.82 g/mol
LogP3.92
Rot. Bonds7

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

N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 11882732) has the molecular formula C33H45N5O3S and a molecular weight of 591.82 g/mol. Its IUPAC name is N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID11882732
Molecular FormulaC33H45N5O3S
Molecular Weight591.82 g/mol
Exact Mass591.32
IUPAC NameN-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESC#CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C33H45N5O3S/c1-7-14-37(6)31(41)21(2)25-12-13-33(4)19-26-28(22(3)27(33)29(25)39)34-32(42-26)35-30(40)24-10-8-23(9-11-24)20-38-17-15-36(5)16-18-38/h1,8-11,21-22,25,27,29,39H,12-20H2,2-6H3,(H,34,35,40)/t21-,22-,25+,27+,29-,33-/m0/s1
InChIKeyOPQJNJOATXMOEY-URODKANYSA-N
XLogP3.92
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.82
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide 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-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 11882732) is N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is C#CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is OPQJNJOATXMOEY-URODKANYSA-N. The full InChI is InChI=1S/C33H45N5O3S/c1-7-14-37(6)31(41)21(2)25-12-13-33(4)19-26-28(22(3)27(33)29(25)39)34-32(42-26)35-30(40)24-10-8-23(9-11-24)20-38-17-15-36(5)16-18-38/h1,8-11,21-22,25,27,29,39H,12-20H2,2-6H3,(H,34,35,40)/t21-,22-,25+,27+,29-,33-/m0/s1.
What are the key properties of N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 591.82 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 11882732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).