(3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

C17H23F2N3O2S — CID 131685043

IUPAC(3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCC2(CC1)CN(Cc1nccs1)CCO2
InChIInChI=1S/C17H23F2N3O2S/c18-17(19)9-13(10-17)15(23)22-4-1-16(2-5-22)12-21(6-7-24-16)11-14-20-3-8-25-14/h3,8,13H,1-2,4-7,9-12H2
InChIKeyMUFULHZYZRHIHS-UHFFFAOYSA-N
MW371.45 g/mol
LogP2.38
Rot. Bonds3

About (3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

(3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (PubChem CID 131685043) has the molecular formula C17H23F2N3O2S and a molecular weight of 371.45 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
PubChem CID131685043
Molecular FormulaC17H23F2N3O2S
Molecular Weight371.45 g/mol
Exact Mass371.15
IUPAC Name(3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCC2(CC1)CN(Cc1nccs1)CCO2
InChIInChI=1S/C17H23F2N3O2S/c18-17(19)9-13(10-17)15(23)22-4-1-16(2-5-22)12-21(6-7-24-16)11-14-20-3-8-25-14/h3,8,13H,1-2,4-7,9-12H2
InChIKeyMUFULHZYZRHIHS-UHFFFAOYSA-N
XLogP2.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (CID 131685043) is (3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is O=C(C1CC(F)(F)C1)N1CCC2(CC1)CN(Cc1nccs1)CCO2.
What is the InChIKey of (3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is MUFULHZYZRHIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2S/c18-17(19)9-13(10-17)15(23)22-4-1-16(2-5-22)12-21(6-7-24-16)11-14-20-3-8-25-14/h3,8,13H,1-2,4-7,9-12H2.
What are the key properties of (3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
(3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 371.45 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 131685043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).