2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide

C20H29N3O2S — CID 154823828

IUPAC2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)=CCN1C[C@@H]2[C@H](CNC(=O)c3sc(C)nc3C)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C20H29N3O2S/c1-12(2)6-8-23-10-16-15(17-5-7-20(16,11-23)25-17)9-21-19(24)18-13(3)22-14(4)26-18/h6,15-17H,5,7-11H2,1-4H3,(H,21,24)/t15-,16+,17+,20+/m0/s1
InChIKeyPATFDKIJLJINJS-TVKQPGBESA-N
MW375.54 g/mol
LogP2.94
Rot. Bonds5

About 2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide

2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 154823828) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID154823828
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)=CCN1C[C@@H]2[C@H](CNC(=O)c3sc(C)nc3C)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C20H29N3O2S/c1-12(2)6-8-23-10-16-15(17-5-7-20(16,11-23)25-17)9-21-19(24)18-13(3)22-14(4)26-18/h6,15-17H,5,7-11H2,1-4H3,(H,21,24)/t15-,16+,17+,20+/m0/s1
InChIKeyPATFDKIJLJINJS-TVKQPGBESA-N
XLogP2.94
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide (CID 154823828) is 2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide is CC(C)=CCN1C[C@@H]2[C@H](CNC(=O)c3sc(C)nc3C)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is PATFDKIJLJINJS-TVKQPGBESA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-12(2)6-8-23-10-16-15(17-5-7-20(16,11-23)25-17)9-21-19(24)18-13(3)22-14(4)26-18/h6,15-17H,5,7-11H2,1-4H3,(H,21,24)/t15-,16+,17+,20+/m0/s1.
What are the key properties of 2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide?
2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 375.54 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 154823828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).