[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

C23H23FN4OS — CID 66898164

IUPAC[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESCc1nc(C(=O)N2CC3(CC3)CC2CNc2ccccn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H23FN4OS/c1-15-27-20(21(30-15)16-5-7-17(24)8-6-16)22(29)28-14-23(9-10-23)12-18(28)13-26-19-4-2-3-11-25-19/h2-8,11,18H,9-10,12-14H2,1H3,(H,25,26)
InChIKeyGGPMTULPSYPWJJ-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.76
Rot. Bonds5

About [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (PubChem CID 66898164) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
PubChem CID66898164
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESCc1nc(C(=O)N2CC3(CC3)CC2CNc2ccccn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H23FN4OS/c1-15-27-20(21(30-15)16-5-7-17(24)8-6-16)22(29)28-14-23(9-10-23)12-18(28)13-26-19-4-2-3-11-25-19/h2-8,11,18H,9-10,12-14H2,1H3,(H,25,26)
InChIKeyGGPMTULPSYPWJJ-UHFFFAOYSA-N
XLogP4.76
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (CID 66898164) is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is Cc1nc(C(=O)N2CC3(CC3)CC2CNc2ccccn2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The InChIKey is GGPMTULPSYPWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-15-27-20(21(30-15)16-5-7-17(24)8-6-16)22(29)28-14-23(9-10-23)12-18(28)13-26-19-4-2-3-11-25-19/h2-8,11,18H,9-10,12-14H2,1H3,(H,25,26).
What are the key properties of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone has a molecular weight of 422.53 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[6-[(pyridin-2-ylamino)methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is sourced from PubChem (CID 66898164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).