2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

C16H21F2N3O4S — CID 67291965

IUPAC2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCC(C)c1nc(C(=O)N2CC(F)(F)OC3(CCN(C(=O)O)CC3)C2)cs1
InChIInChI=1S/C16H21F2N3O4S/c1-10(2)12-19-11(7-26-12)13(22)21-8-15(25-16(17,18)9-21)3-5-20(6-4-15)14(23)24/h7,10H,3-6,8-9H2,1-2H3,(H,23,24)
InChIKeyHXKAOXOZAGASHU-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.84
Rot. Bonds2

About 2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 67291965) has the molecular formula C16H21F2N3O4S and a molecular weight of 389.42 g/mol. Its IUPAC name is 2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
PubChem CID67291965
Molecular FormulaC16H21F2N3O4S
Molecular Weight389.42 g/mol
Exact Mass389.12
IUPAC Name2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCC(C)c1nc(C(=O)N2CC(F)(F)OC3(CCN(C(=O)O)CC3)C2)cs1
InChIInChI=1S/C16H21F2N3O4S/c1-10(2)12-19-11(7-26-12)13(22)21-8-15(25-16(17,18)9-21)3-5-20(6-4-15)14(23)24/h7,10H,3-6,8-9H2,1-2H3,(H,23,24)
InChIKeyHXKAOXOZAGASHU-UHFFFAOYSA-N
XLogP2.84
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (CID 67291965) is 2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is CC(C)c1nc(C(=O)N2CC(F)(F)OC3(CCN(C(=O)O)CC3)C2)cs1.
What is the InChIKey of 2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is HXKAOXOZAGASHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O4S/c1-10(2)12-19-11(7-26-12)13(22)21-8-15(25-16(17,18)9-21)3-5-20(6-4-15)14(23)24/h7,10H,3-6,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 389.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 67291965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).