[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone

C15H20N6O2S — CID 118787336

IUPAC[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
SMILESCCNc1nc(C)c(C(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)s1
InChIInChI=1S/C15H20N6O2S/c1-3-16-15-18-9(2)13(24-15)14(22)20-5-4-11-12(7-20)23-8-10-6-17-19-21(10)11/h6,11-12H,3-5,7-8H2,1-2H3,(H,16,18)/t11-,12-/m0/s1
InChIKeyUKJGDZDVKYWRHA-RYUDHWBXSA-N
MW348.43 g/mol
LogP1.46
Rot. Bonds3

About [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone

[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone (PubChem CID 118787336) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone.

Molecular Properties

Compound Name[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
PubChem CID118787336
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
SMILESCCNc1nc(C)c(C(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)s1
InChIInChI=1S/C15H20N6O2S/c1-3-16-15-18-9(2)13(24-15)14(22)20-5-4-11-12(7-20)23-8-10-6-17-19-21(10)11/h6,11-12H,3-5,7-8H2,1-2H3,(H,16,18)/t11-,12-/m0/s1
InChIKeyUKJGDZDVKYWRHA-RYUDHWBXSA-N
XLogP1.46
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone with MolForge

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Related Compounds

(3-methyl-1-propylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118761835
(2,6-difluoro-4-methoxyphenyl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118784694
(5-chloro-2-methylphenyl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118795051
2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118786640
1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea
CID 118766130
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118765990
1-[(2R,6R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one
CID 67404033
(4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118773391
(2-methoxyquinolin-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118770764
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118762351
2-(4-fluorophenoxy)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118784387
tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
CID 59587931

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The IUPAC name of [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone (CID 118787336) is [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone.
What is the SMILES notation for [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The canonical SMILES for [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone is CCNc1nc(C)c(C(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)s1.
What is the InChIKey of [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The InChIKey is UKJGDZDVKYWRHA-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-3-16-15-18-9(2)13(24-15)14(22)20-5-4-11-12(7-20)23-8-10-6-17-19-21(10)11/h6,11-12H,3-5,7-8H2,1-2H3,(H,16,18)/t11-,12-/m0/s1.
What are the key properties of [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone has a molecular weight of 348.43 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone is sourced from PubChem (CID 118787336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).