4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide

C27H27N3O3S — CID 73052433

IUPAC4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCC2(CC1)CC(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2
InChIInChI=1S/C27H27N3O3S/c1-2-22(31)30-14-12-27(13-15-30)16-19(17-27)26-29-23(24(34-26)25(28)32)18-8-10-21(11-9-18)33-20-6-4-3-5-7-20/h2-11,19H,1,12-17H2,(H2,28,32)
InChIKeyCAAZUZVTXDUUDG-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.37
Rot. Bonds6

About 4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide

4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 73052433) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide
PubChem CID73052433
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCC2(CC1)CC(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2
InChIInChI=1S/C27H27N3O3S/c1-2-22(31)30-14-12-27(13-15-30)16-19(17-27)26-29-23(24(34-26)25(28)32)18-8-10-21(11-9-18)33-20-6-4-3-5-7-20/h2-11,19H,1,12-17H2,(H2,28,32)
InChIKeyCAAZUZVTXDUUDG-UHFFFAOYSA-N
XLogP5.37
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.37
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-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide (CID 73052433) is 4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCC2(CC1)CC(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2.
What is the InChIKey of 4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is CAAZUZVTXDUUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-2-22(31)30-14-12-27(13-15-30)16-19(17-27)26-29-23(24(34-26)25(28)32)18-8-10-21(11-9-18)33-20-6-4-3-5-7-20/h2-11,19H,1,12-17H2,(H2,28,32).
What are the key properties of 4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide?
4-(4-phenoxyphenyl)-2-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 5.37, 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-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 73052433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).