6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid

C14H16F2N2O3S — CID 166275881

IUPAC6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid
SMILESCc1nc(C(=O)NC2(C(=O)O)CC3(CC(F)(F)C3)C2)c(C)s1
InChIInChI=1S/C14H16F2N2O3S/c1-7-9(17-8(2)22-7)10(19)18-13(11(20)21)3-12(4-13)5-14(15,16)6-12/h3-6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOHLWYBAOCOTPHA-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.52
Rot. Bonds3

About 6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid

6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid (PubChem CID 166275881) has the molecular formula C14H16F2N2O3S and a molecular weight of 330.36 g/mol. Its IUPAC name is 6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid
PubChem CID166275881
Molecular FormulaC14H16F2N2O3S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Name6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid
SMILESCc1nc(C(=O)NC2(C(=O)O)CC3(CC(F)(F)C3)C2)c(C)s1
InChIInChI=1S/C14H16F2N2O3S/c1-7-9(17-8(2)22-7)10(19)18-13(11(20)21)3-12(4-13)5-14(15,16)6-12/h3-6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOHLWYBAOCOTPHA-UHFFFAOYSA-N
XLogP2.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid (CID 166275881) is 6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid is Cc1nc(C(=O)NC2(C(=O)O)CC3(CC(F)(F)C3)C2)c(C)s1.
What is the InChIKey of 6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid?
The InChIKey is OHLWYBAOCOTPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3S/c1-7-9(17-8(2)22-7)10(19)18-13(11(20)21)3-12(4-13)5-14(15,16)6-12/h3-6H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid?
6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2,2-difluorospiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 166275881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).