(6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C17H26N2O2S — CID 97495057

IUPAC(6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESC=CCN1CCOC[C@]2(C1)CN(Cc1ccc(C)s1)CCO2
InChIInChI=1S/C17H26N2O2S/c1-3-6-18-7-9-20-14-17(12-18)13-19(8-10-21-17)11-16-5-4-15(2)22-16/h3-5H,1,6-14H2,2H3/t17-/m0/s1
InChIKeyOZTLEZGEHIAXMZ-KRWDZBQOSA-N
MW322.47 g/mol
LogP2.15
Rot. Bonds4

About (6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

(6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 97495057) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID97495057
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESC=CCN1CCOC[C@]2(C1)CN(Cc1ccc(C)s1)CCO2
InChIInChI=1S/C17H26N2O2S/c1-3-6-18-7-9-20-14-17(12-18)13-19(8-10-21-17)11-16-5-4-15(2)22-16/h3-5H,1,6-14H2,2H3/t17-/m0/s1
InChIKeyOZTLEZGEHIAXMZ-KRWDZBQOSA-N
XLogP2.15
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of (6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 97495057) is (6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for (6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is C=CCN1CCOC[C@]2(C1)CN(Cc1ccc(C)s1)CCO2.
What is the InChIKey of (6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is OZTLEZGEHIAXMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-3-6-18-7-9-20-14-17(12-18)13-19(8-10-21-17)11-16-5-4-15(2)22-16/h3-5H,1,6-14H2,2H3/t17-/m0/s1.
What are the key properties of (6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
(6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 322.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97495057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).