2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

C19H20FN3O4S — CID 87277639

IUPAC2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)N2CCC3(CCc4ccc(F)cc4O3)CC2)sc1C(=O)O
InChIInChI=1S/C19H20FN3O4S/c1-11-15(16(24)25)28-17(21-11)22-18(26)23-8-6-19(7-9-23)5-4-12-2-3-13(20)10-14(12)27-19/h2-3,10H,4-9H2,1H3,(H,24,25)(H,21,22,26)
InChIKeyPUAPEHIQUYSYAF-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.68
Rot. Bonds2

About 2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 87277639) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID87277639
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Name2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)N2CCC3(CCc4ccc(F)cc4O3)CC2)sc1C(=O)O
InChIInChI=1S/C19H20FN3O4S/c1-11-15(16(24)25)28-17(21-11)22-18(26)23-8-6-19(7-9-23)5-4-12-2-3-13(20)10-14(12)27-19/h2-3,10H,4-9H2,1H3,(H,24,25)(H,21,22,26)
InChIKeyPUAPEHIQUYSYAF-UHFFFAOYSA-N
XLogP3.68
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 87277639) is 2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NC(=O)N2CCC3(CCc4ccc(F)cc4O3)CC2)sc1C(=O)O.
What is the InChIKey of 2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PUAPEHIQUYSYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-11-15(16(24)25)28-17(21-11)22-18(26)23-8-6-19(7-9-23)5-4-12-2-3-13(20)10-14(12)27-19/h2-3,10H,4-9H2,1H3,(H,24,25)(H,21,22,26).
What are the key properties of 2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 87277639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).