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

C17H28N2O2S — CID 154571546

IUPAC(2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCc1ncsc1CN1CCC2(CC1)C[C@H](O)C[C@H](C(C)C)O2
InChIInChI=1S/C17H28N2O2S/c1-12(2)15-8-14(20)9-17(21-15)4-6-19(7-5-17)10-16-13(3)18-11-22-16/h11-12,14-15,20H,4-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyQPCCDSWXNFZZJO-HUUCEWRRSA-N
MW324.49 g/mol
LogP2.98
Rot. Bonds3

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

(2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 154571546) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is (2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID154571546
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name(2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCc1ncsc1CN1CCC2(CC1)C[C@H](O)C[C@H](C(C)C)O2
InChIInChI=1S/C17H28N2O2S/c1-12(2)15-8-14(20)9-17(21-15)4-6-19(7-5-17)10-16-13(3)18-11-22-16/h11-12,14-15,20H,4-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyQPCCDSWXNFZZJO-HUUCEWRRSA-N
XLogP2.98
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of (2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 154571546) is (2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol is Cc1ncsc1CN1CCC2(CC1)C[C@H](O)C[C@H](C(C)C)O2.
What is the InChIKey of (2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is QPCCDSWXNFZZJO-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-12(2)15-8-14(20)9-17(21-15)4-6-19(7-5-17)10-16-13(3)18-11-22-16/h11-12,14-15,20H,4-10H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
(2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 324.49 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 154571546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).