(E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide

C21H31N3O2S — CID 155497570

IUPAC(E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide
SMILESC/C=C/CCCC(=O)NC[C@H]1[C@H]2CN(Cc3csc(C)n3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H31N3O2S/c1-3-4-5-6-7-20(25)22-10-17-18-12-24(11-16-13-27-15(2)23-16)14-21(18)9-8-19(17)26-21/h3-4,13,17-19H,5-12,14H2,1-2H3,(H,22,25)/b4-3+/t17-,18+,19+,21+/m0/s1
InChIKeyDOYWQICHAKMIQX-NWTDRHKASA-N
MW389.57 g/mol
LogP3.29
Rot. Bonds8

About (E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide

(E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide (PubChem CID 155497570) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is (E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide.

Molecular Properties

Compound Name(E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide
PubChem CID155497570
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name(E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide
SMILESC/C=C/CCCC(=O)NC[C@H]1[C@H]2CN(Cc3csc(C)n3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H31N3O2S/c1-3-4-5-6-7-20(25)22-10-17-18-12-24(11-16-13-27-15(2)23-16)14-21(18)9-8-19(17)26-21/h3-4,13,17-19H,5-12,14H2,1-2H3,(H,22,25)/b4-3+/t17-,18+,19+,21+/m0/s1
InChIKeyDOYWQICHAKMIQX-NWTDRHKASA-N
XLogP3.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide?
The IUPAC name of (E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide (CID 155497570) is (E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide.
What is the SMILES notation for (E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide?
The canonical SMILES for (E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide is C/C=C/CCCC(=O)NC[C@H]1[C@H]2CN(Cc3csc(C)n3)C[C@]23CC[C@H]1O3.
What is the InChIKey of (E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide?
The InChIKey is DOYWQICHAKMIQX-NWTDRHKASA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-3-4-5-6-7-20(25)22-10-17-18-12-24(11-16-13-27-15(2)23-16)14-21(18)9-8-19(17)26-21/h3-4,13,17-19H,5-12,14H2,1-2H3,(H,22,25)/b4-3+/t17-,18+,19+,21+/m0/s1.
What are the key properties of (E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide?
(E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide has a molecular weight of 389.57 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide is sourced from PubChem (CID 155497570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).