2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide

C27H35N3O2S — CID 3428887

IUPAC2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide
SMILESC#CCN(C)C(=O)C(C)C1CCC2(C)Cc3sc(NCc4ccccc4)nc3C(C)C2C1O
InChIInChI=1S/C27H35N3O2S/c1-6-14-30(5)25(32)17(2)20-12-13-27(4)15-21-23(18(3)22(27)24(20)31)29-26(33-21)28-16-19-10-8-7-9-11-19/h1,7-11,17-18,20,22,24,31H,12-16H2,2-5H3,(H,28,29)
InChIKeyUJFFHBMGIRDCAH-UHFFFAOYSA-N
MW465.66 g/mol
LogP4.54
Rot. Bonds6

About 2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide

2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide (PubChem CID 3428887) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is 2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide
PubChem CID3428887
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC Name2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide
SMILESC#CCN(C)C(=O)C(C)C1CCC2(C)Cc3sc(NCc4ccccc4)nc3C(C)C2C1O
InChIInChI=1S/C27H35N3O2S/c1-6-14-30(5)25(32)17(2)20-12-13-27(4)15-21-23(18(3)22(27)24(20)31)29-26(33-21)28-16-19-10-8-7-9-11-19/h1,7-11,17-18,20,22,24,31H,12-16H2,2-5H3,(H,28,29)
InChIKeyUJFFHBMGIRDCAH-UHFFFAOYSA-N
XLogP4.54
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide (CID 3428887) is 2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide is C#CCN(C)C(=O)C(C)C1CCC2(C)Cc3sc(NCc4ccccc4)nc3C(C)C2C1O.
What is the InChIKey of 2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide?
The InChIKey is UJFFHBMGIRDCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-6-14-30(5)25(32)17(2)20-12-13-27(4)15-21-23(18(3)22(27)24(20)31)29-26(33-21)28-16-19-10-8-7-9-11-19/h1,7-11,17-18,20,22,24,31H,12-16H2,2-5H3,(H,28,29).
What are the key properties of 2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide?
2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide has a molecular weight of 465.66 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide is sourced from PubChem (CID 3428887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).