4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide

C19H22N4O3S2 — CID 155508806

IUPAC4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide
SMILESCc1nsnc1C(=O)NC[C@H]1[C@H]2CN(C(=O)Cc3ccsc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H22N4O3S2/c1-11-17(22-28-21-11)18(25)20-7-13-14-8-23(10-19(14)4-2-15(13)26-19)16(24)6-12-3-5-27-9-12/h3,5,9,13-15H,2,4,6-8,10H2,1H3,(H,20,25)/t13-,14+,15+,19+/m0/s1
InChIKeyPRDNCPOHDUWPKT-NRTGNBEESA-N
MW418.54 g/mol
LogP1.89
Rot. Bonds5

About 4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide

4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide (PubChem CID 155508806) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide
PubChem CID155508806
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide
SMILESCc1nsnc1C(=O)NC[C@H]1[C@H]2CN(C(=O)Cc3ccsc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H22N4O3S2/c1-11-17(22-28-21-11)18(25)20-7-13-14-8-23(10-19(14)4-2-15(13)26-19)16(24)6-12-3-5-27-9-12/h3,5,9,13-15H,2,4,6-8,10H2,1H3,(H,20,25)/t13-,14+,15+,19+/m0/s1
InChIKeyPRDNCPOHDUWPKT-NRTGNBEESA-N
XLogP1.89
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
CID 155507898
4-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide
CID 155491937
N-[[(1S,5S,6R,7R)-3-(3-methylsulfanylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
CID 155492062
formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide
CID 155939266
5-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazine-2-carboxamide
CID 155492884
N-[[(1S,5S,6R,7R)-3-[(2-methoxy-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide
CID 155496247
formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide
CID 155939331
N-[[(1S,5S,6R,7R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide
CID 155498254
N-[[(1S,5S,6R,7R)-3-(6-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
CID 155912332
N-[[(1S,5S,6R,7R)-3-(1-methylcyclopropanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(4-methylphenyl)acetamide
CID 155510144
N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide
CID 155495855
N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide
CID 155503191

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of 4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide (CID 155508806) is 4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for 4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for 4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide is Cc1nsnc1C(=O)NC[C@H]1[C@H]2CN(C(=O)Cc3ccsc3)C[C@]23CC[C@H]1O3.
What is the InChIKey of 4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is PRDNCPOHDUWPKT-NRTGNBEESA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-11-17(22-28-21-11)18(25)20-7-13-14-8-23(10-19(14)4-2-15(13)26-19)16(24)6-12-3-5-27-9-12/h3,5,9,13-15H,2,4,6-8,10H2,1H3,(H,20,25)/t13-,14+,15+,19+/m0/s1.
What are the key properties of 4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide?
4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(1S,5S,6R,7R)-3-(2-thiophen-3-ylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 155508806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).