[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide

C25H43IN4O5S — CID 172567058

IUPAC[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide
SMILESCCCCCCOc1nsnc1C1=CCC[N+](C)(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C1.[I-]
InChIInChI=1S/C25H42N4O5S.HI/c1-8-9-10-11-15-32-22-21(27-35-28-22)19-13-12-14-29(7,16-19)17-33-23(30)20(18(2)3)26-24(31)34-25(4,5)6;/h13,18,20H,8-12,14-17H2,1-7H3;1H/t20-,29?;/m0./s1
InChIKeySKPQIRBXGKGOJO-WGBWPRDJSA-N
MW638.61 g/mol
LogP1.78
Rot. Bonds12

About [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide

[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide (PubChem CID 172567058) has the molecular formula C25H43IN4O5S and a molecular weight of 638.61 g/mol. Its IUPAC name is [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide.

Molecular Properties

Compound Name[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide
PubChem CID172567058
Molecular FormulaC25H43IN4O5S
Molecular Weight638.61 g/mol
Exact Mass638.20
IUPAC Name[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide
SMILESCCCCCCOc1nsnc1C1=CCC[N+](C)(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C1.[I-]
InChIInChI=1S/C25H42N4O5S.HI/c1-8-9-10-11-15-32-22-21(27-35-28-22)19-13-12-14-29(7,16-19)17-33-23(30)20(18(2)3)26-24(31)34-25(4,5)6;/h13,18,20H,8-12,14-17H2,1-7H3;1H/t20-,29?;/m0./s1
InChIKeySKPQIRBXGKGOJO-WGBWPRDJSA-N
XLogP1.78
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.61
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide
CID 172566772
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
cis-2-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 1-O-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethyl) (1S,2R)-cyclopropane-1,2-dicarboxylate
CID 177097974
[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate
CID 177225999
ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate
CID 175521717
[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate
CID 177226184
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 58517092
tert-butyl N-[1-(hexan-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62201361
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485

Frequently Asked Questions

What is the IUPAC name of [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide?
The IUPAC name of [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide (CID 172567058) is [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide.
What is the SMILES notation for [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide?
The canonical SMILES for [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide is CCCCCCOc1nsnc1C1=CCC[N+](C)(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C1.[I-].
What is the InChIKey of [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide?
The InChIKey is SKPQIRBXGKGOJO-WGBWPRDJSA-N. The full InChI is InChI=1S/C25H42N4O5S.HI/c1-8-9-10-11-15-32-22-21(27-35-28-22)19-13-12-14-29(7,16-19)17-33-23(30)20(18(2)3)26-24(31)34-25(4,5)6;/h13,18,20H,8-12,14-17H2,1-7H3;1H/t20-,29?;/m0./s1.
What are the key properties of [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide?
[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide has a molecular weight of 638.61 g/mol, XLogP of 1.78, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide is sourced from PubChem (CID 172567058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).