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

C23H33N3O2S — CID 3805628

IUPAC2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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(NCC=C)nc3C(C)C2C1O
InChIInChI=1S/C23H33N3O2S/c1-7-11-24-22-25-19-15(4)18-20(27)16(14(3)21(28)26(6)12-8-2)9-10-23(18,5)13-17(19)29-22/h2,7,14-16,18,20,27H,1,9-13H2,3-6H3,(H,24,25)
InChIKeyXTMDPIGOMXNQIL-UHFFFAOYSA-N
MW415.60 g/mol
LogP3.52
Rot. Bonds6

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

2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide (PubChem CID 3805628) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide
PubChem CID3805628
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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(NCC=C)nc3C(C)C2C1O
InChIInChI=1S/C23H33N3O2S/c1-7-11-24-22-25-19-15(4)18-20(27)16(14(3)21(28)26(6)12-8-2)9-10-23(18,5)13-17(19)29-22/h2,7,14-16,18,20,27H,1,9-13H2,3-6H3,(H,24,25)
InChIKeyXTMDPIGOMXNQIL-UHFFFAOYSA-N
XLogP3.52
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
CID 3405164
N-[(4R,4aS,5S,6R,8aR)-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]cyclopropanecarboxamide
CID 162810025
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
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
CID 26763326
N-[(4S,4aS,5S,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]pyrazine-2-carboxamide
CID 44716731
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 11866683
2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide
CID 3801914
(2S)-2-[(4S,4aS,5S,6R,8aR)-5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
CID 162802100
2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
CID 3859242
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
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-enyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-acetylpiperidine-4-carboxamide
CID 11882824
(2S)-2-[(4S,4aS,5S,6R,8aR)-2-amino-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-enylpropanamide
CID 11866818

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide (CID 3805628) is 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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(NCC=C)nc3C(C)C2C1O.
What is the InChIKey of 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide?
The InChIKey is XTMDPIGOMXNQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-7-11-24-22-25-19-15(4)18-20(27)16(14(3)21(28)26(6)12-8-2)9-10-23(18,5)13-17(19)29-22/h2,7,14-16,18,20,27H,1,9-13H2,3-6H3,(H,24,25).
What are the key properties of 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-ynylpropanamide?
2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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 415.60 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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 3805628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).