(1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane

C19H30N4O3S — CID 135114195

IUPAC(1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane
SMILESCCc1ncc(S(=O)(=O)N2C[C@@H]3[C@H](CN4CCCCC4)[C@H]4CC[C@]3(C2)O4)[nH]1
InChIInChI=1S/C19H30N4O3S/c1-2-17-20-10-18(21-17)27(24,25)23-12-15-14(11-22-8-4-3-5-9-22)16-6-7-19(15,13-23)26-16/h10,14-16H,2-9,11-13H2,1H3,(H,20,21)/t14-,15+,16+,19+/m0/s1
InChIKeyUQFRUYNCBJTPAU-WFXMFSGNSA-N
MW394.54 g/mol
LogP1.63
Rot. Bonds5

About (1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane

(1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane (PubChem CID 135114195) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is (1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name(1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane
PubChem CID135114195
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name(1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane
SMILESCCc1ncc(S(=O)(=O)N2C[C@@H]3[C@H](CN4CCCCC4)[C@H]4CC[C@]3(C2)O4)[nH]1
InChIInChI=1S/C19H30N4O3S/c1-2-17-20-10-18(21-17)27(24,25)23-12-15-14(11-22-8-4-3-5-9-22)16-6-7-19(15,13-23)26-16/h10,14-16H,2-9,11-13H2,1H3,(H,20,21)/t14-,15+,16+,19+/m0/s1
InChIKeyUQFRUYNCBJTPAU-WFXMFSGNSA-N
XLogP1.63
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane?
The IUPAC name of (1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane (CID 135114195) is (1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane.
What is the SMILES notation for (1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane?
The canonical SMILES for (1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane is CCc1ncc(S(=O)(=O)N2C[C@@H]3[C@H](CN4CCCCC4)[C@H]4CC[C@]3(C2)O4)[nH]1.
What is the InChIKey of (1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane?
The InChIKey is UQFRUYNCBJTPAU-WFXMFSGNSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-2-17-20-10-18(21-17)27(24,25)23-12-15-14(11-22-8-4-3-5-9-22)16-6-7-19(15,13-23)26-16/h10,14-16H,2-9,11-13H2,1H3,(H,20,21)/t14-,15+,16+,19+/m0/s1.
What are the key properties of (1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane?
(1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane has a molecular weight of 394.54 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R)-3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6-(piperidin-1-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane is sourced from PubChem (CID 135114195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).