N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide

C18H20FN3OS — CID 166313968

IUPACN-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
SMILESNC1CC(CNC(=O)c2cnc(-c3ccccc3F)s2)C12CCC2
InChIInChI=1S/C18H20FN3OS/c19-13-5-2-1-4-12(13)17-22-10-14(24-17)16(23)21-9-11-8-15(20)18(11)6-3-7-18/h1-2,4-5,10-11,15H,3,6-9,20H2,(H,21,23)
InChIKeyMELAWICYOIRESR-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.20
Rot. Bonds4

About N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide

N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 166313968) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
PubChem CID166313968
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC NameN-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
SMILESNC1CC(CNC(=O)c2cnc(-c3ccccc3F)s2)C12CCC2
InChIInChI=1S/C18H20FN3OS/c19-13-5-2-1-4-12(13)17-22-10-14(24-17)16(23)21-9-11-8-15(20)18(11)6-3-7-18/h1-2,4-5,10-11,15H,3,6-9,20H2,(H,21,23)
InChIKeyMELAWICYOIRESR-UHFFFAOYSA-N
XLogP3.20
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide (CID 166313968) is N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide is NC1CC(CNC(=O)c2cnc(-c3ccccc3F)s2)C12CCC2.
What is the InChIKey of N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is MELAWICYOIRESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c19-13-5-2-1-4-12(13)17-22-10-14(24-17)16(23)21-9-11-8-15(20)18(11)6-3-7-18/h1-2,4-5,10-11,15H,3,6-9,20H2,(H,21,23).
What are the key properties of N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?
N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166313968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).