1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate

C20H27N3O2S — CID 166951624

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate
SMILESC=C/C=C(\C=C)c1nc(C(C)(C)NC(=O)OC2CN3CCC2CC3)cs1
InChIInChI=1S/C20H27N3O2S/c1-5-7-14(6-2)18-21-17(13-26-18)20(3,4)22-19(24)25-16-12-23-10-8-15(16)9-11-23/h5-7,13,15-16H,1-2,8-12H2,3-4H3,(H,22,24)/b14-7+
InChIKeySFTVDVWASCAAML-VGOFMYFVSA-N
MW373.52 g/mol
LogP3.95
Rot. Bonds6

About 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate (PubChem CID 166951624) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate
PubChem CID166951624
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate
SMILESC=C/C=C(\C=C)c1nc(C(C)(C)NC(=O)OC2CN3CCC2CC3)cs1
InChIInChI=1S/C20H27N3O2S/c1-5-7-14(6-2)18-21-17(13-26-18)20(3,4)22-19(24)25-16-12-23-10-8-15(16)9-11-23/h5-7,13,15-16H,1-2,8-12H2,3-4H3,(H,22,24)/b14-7+
InChIKeySFTVDVWASCAAML-VGOFMYFVSA-N
XLogP3.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 140681860
1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate
CID 66558070
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CID 131733402
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CID 142795336
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CID 131733403
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate
CID 157486388
1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]phenyl]propan-2-yl]carbamate
CID 90046741
1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate
CID 131733408
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate
CID 59291573
2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate (CID 166951624) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate is C=C/C=C(\C=C)c1nc(C(C)(C)NC(=O)OC2CN3CCC2CC3)cs1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate?
The InChIKey is SFTVDVWASCAAML-VGOFMYFVSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-5-7-14(6-2)18-21-17(13-26-18)20(3,4)22-19(24)25-16-12-23-10-8-15(16)9-11-23/h5-7,13,15-16H,1-2,8-12H2,3-4H3,(H,22,24)/b14-7+.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate has a molecular weight of 373.52 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]propan-2-yl]carbamate is sourced from PubChem (CID 166951624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).