4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide

C25H23N3O3S — CID 73052276

IUPAC4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CC2(CC(c3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)s3)C2)C1
InChIInChI=1S/C25H23N3O3S/c1-2-20(29)28-14-25(15-28)12-17(13-25)24-27-21(22(32-24)23(26)30)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18/h2-11,17H,1,12-15H2,(H2,26,30)
InChIKeyONKKKLQNXOKUMS-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.59
Rot. Bonds6

About 4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide

4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide (PubChem CID 73052276) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide
PubChem CID73052276
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CC2(CC(c3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)s3)C2)C1
InChIInChI=1S/C25H23N3O3S/c1-2-20(29)28-14-25(15-28)12-17(13-25)24-27-21(22(32-24)23(26)30)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18/h2-11,17H,1,12-15H2,(H2,26,30)
InChIKeyONKKKLQNXOKUMS-UHFFFAOYSA-N
XLogP4.59
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide (CID 73052276) is 4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide is C=CC(=O)N1CC2(CC(c3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)s3)C2)C1.
What is the InChIKey of 4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is ONKKKLQNXOKUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-2-20(29)28-14-25(15-28)12-17(13-25)24-27-21(22(32-24)23(26)30)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18/h2-11,17H,1,12-15H2,(H2,26,30).
What are the key properties of 4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide?
4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxyphenyl)-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 73052276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).