2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

C25H45N4O3S+ — CID 163131828

IUPAC2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESC=CCNC1[NH2+]C2C(CC3(C)CCC(C(C)C(=O)NCCN4CCOCC4)C(O)C3C2C)S1
InChIInChI=1S/C25H44N4O3S/c1-5-8-27-24-28-21-17(3)20-22(30)18(6-7-25(20,4)15-19(21)33-24)16(2)23(31)26-9-10-29-11-13-32-14-12-29/h5,16-22,24,27-28,30H,1,6-15H2,2-4H3,(H,26,31)/p+1
InChIKeyGPQOEGVYYPMUER-UHFFFAOYSA-O
MW481.73 g/mol
LogP0.61
Rot. Bonds8

About 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 163131828) has the molecular formula C25H45N4O3S+ and a molecular weight of 481.73 g/mol. Its IUPAC name is 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID163131828
Molecular FormulaC25H45N4O3S+
Molecular Weight481.73 g/mol
Exact Mass481.32
IUPAC Name2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESC=CCNC1[NH2+]C2C(CC3(C)CCC(C(C)C(=O)NCCN4CCOCC4)C(O)C3C2C)S1
InChIInChI=1S/C25H44N4O3S/c1-5-8-27-24-28-21-17(3)20-22(30)18(6-7-25(20,4)15-19(21)33-24)16(2)23(31)26-9-10-29-11-13-32-14-12-29/h5,16-22,24,27-28,30H,1,6-15H2,2-4H3,(H,26,31)/p+1
InChIKeyGPQOEGVYYPMUER-UHFFFAOYSA-O
XLogP0.61
TPSA90.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.73
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide with MolForge

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Related Compounds

2-(7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 74578506
N-[8-hydroxy-1,4a-dimethyl-7-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide
CID 74578558
2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 5017928
(2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 11882630
N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 95222736
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide
CID 28962926
N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide
CID 45361538
(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-6-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 163129471
(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 23757053
(2S)-2-[(4S,4aS,5S,6S,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 11882658
(2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 11882660
N-[5-hydroxy-4,8a-dimethyl-6-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide
CID 3805363

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 163131828) is 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is C=CCNC1[NH2+]C2C(CC3(C)CCC(C(C)C(=O)NCCN4CCOCC4)C(O)C3C2C)S1.
What is the InChIKey of 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is GPQOEGVYYPMUER-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H44N4O3S/c1-5-8-27-24-28-21-17(3)20-22(30)18(6-7-25(20,4)15-19(21)33-24)16(2)23(31)26-9-10-29-11-13-32-14-12-29/h5,16-22,24,27-28,30H,1,6-15H2,2-4H3,(H,26,31)/p+1.
What are the key properties of 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 481.73 g/mol, XLogP of 0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-3,3a,4,4a,5,6,7,8,9,9a-decahydro-2H-naphtho[3,2-d][1,3]thiazol-3-ium-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 163131828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).