(6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane

C16H27N3OS — CID 97397821

IUPAC(6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESCC(C)N1CCOC[C@]2(CCCN(Cc3nccs3)C2)C1
InChIInChI=1S/C16H27N3OS/c1-14(2)19-7-8-20-13-16(12-19)4-3-6-18(11-16)10-15-17-5-9-21-15/h5,9,14H,3-4,6-8,10-13H2,1-2H3/t16-/m0/s1
InChIKeyXPDUEKQWNZVOSH-INIZCTEOSA-N
MW309.48 g/mol
LogP2.47
Rot. Bonds3

About (6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane

(6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane (PubChem CID 97397821) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is (6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
PubChem CID97397821
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name(6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESCC(C)N1CCOC[C@]2(CCCN(Cc3nccs3)C2)C1
InChIInChI=1S/C16H27N3OS/c1-14(2)19-7-8-20-13-16(12-19)4-3-6-18(11-16)10-15-17-5-9-21-15/h5,9,14H,3-4,6-8,10-13H2,1-2H3/t16-/m0/s1
InChIKeyXPDUEKQWNZVOSH-INIZCTEOSA-N
XLogP2.47
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The IUPAC name of (6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane (CID 97397821) is (6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The canonical SMILES for (6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane is CC(C)N1CCOC[C@]2(CCCN(Cc3nccs3)C2)C1.
What is the InChIKey of (6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The InChIKey is XPDUEKQWNZVOSH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-14(2)19-7-8-20-13-16(12-19)4-3-6-18(11-16)10-15-17-5-9-21-15/h5,9,14H,3-4,6-8,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
(6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane has a molecular weight of 309.48 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97397821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).