(2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

C17H29N3O2S — CID 154565229

IUPAC(2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCC(C)(C)[C@H]1C[C@@H](O)CC2(CCN(Cc3cnc(N)s3)CC2)O1
InChIInChI=1S/C17H29N3O2S/c1-16(2,3)14-8-12(21)9-17(22-14)4-6-20(7-5-17)11-13-10-19-15(18)23-13/h10,12,14,21H,4-9,11H2,1-3H3,(H2,18,19)/t12-,14-/m1/s1
InChIKeyPELDQKFYBFAUDS-TZMCWYRMSA-N
MW339.51 g/mol
LogP2.65
Rot. Bonds2

About (2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

(2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 154565229) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is (2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID154565229
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name(2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCC(C)(C)[C@H]1C[C@@H](O)CC2(CCN(Cc3cnc(N)s3)CC2)O1
InChIInChI=1S/C17H29N3O2S/c1-16(2,3)14-8-12(21)9-17(22-14)4-6-20(7-5-17)11-13-10-19-15(18)23-13/h10,12,14,21H,4-9,11H2,1-3H3,(H2,18,19)/t12-,14-/m1/s1
InChIKeyPELDQKFYBFAUDS-TZMCWYRMSA-N
XLogP2.65
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of (2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 154565229) is (2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol is CC(C)(C)[C@H]1C[C@@H](O)CC2(CCN(Cc3cnc(N)s3)CC2)O1.
What is the InChIKey of (2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is PELDQKFYBFAUDS-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-16(2,3)14-8-12(21)9-17(22-14)4-6-20(7-5-17)11-13-10-19-15(18)23-13/h10,12,14,21H,4-9,11H2,1-3H3,(H2,18,19)/t12-,14-/m1/s1.
What are the key properties of (2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
(2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 339.51 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 154565229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).