1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate

C19H22FN3O5S — CID 171824072

IUPAC1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate
SMILESCS(=O)(=O)N1CC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1
InChIInChI=1S/C19H22FN3O5S/c1-29(25,26)23-10-19(11-23)6-13(7-19)4-14-2-3-15(5-17(14)20)22-18(24)27-9-16-8-21-12-28-16/h2-3,5,8,12-13H,4,6-7,9-11H2,1H3,(H,22,24)
InChIKeyDVXSMOJRSSCWSW-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.78
Rot. Bonds6

About 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate

1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate (PubChem CID 171824072) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate
PubChem CID171824072
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC Name1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate
SMILESCS(=O)(=O)N1CC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1
InChIInChI=1S/C19H22FN3O5S/c1-29(25,26)23-10-19(11-23)6-13(7-19)4-14-2-3-15(5-17(14)20)22-18(24)27-9-16-8-21-12-28-16/h2-3,5,8,12-13H,4,6-7,9-11H2,1H3,(H,22,24)
InChIKeyDVXSMOJRSSCWSW-UHFFFAOYSA-N
XLogP2.78
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate?
The IUPAC name of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate (CID 171824072) is 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate.
What is the SMILES notation for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate?
The canonical SMILES for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate is CS(=O)(=O)N1CC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1.
What is the InChIKey of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate?
The InChIKey is DVXSMOJRSSCWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5S/c1-29(25,26)23-10-19(11-23)6-13(7-19)4-14-2-3-15(5-17(14)20)22-18(24)27-9-16-8-21-12-28-16/h2-3,5,8,12-13H,4,6-7,9-11H2,1H3,(H,22,24).
What are the key properties of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate?
1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate has a molecular weight of 423.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 171824072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).