4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide

C24H23N3O3S — CID 73051014

IUPAC4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s2)C1
InChIInChI=1S/C24H23N3O3S/c1-2-20(28)27-14-6-7-17(15-27)24-26-21(22(31-24)23(25)29)16-10-12-19(13-11-16)30-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15H2,(H2,25,29)/t17-/m1/s1
InChIKeyCDRRLOIDFIBIHG-QGZVFWFLSA-N
MW433.53 g/mol
LogP4.59
Rot. Bonds6

About 4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide

4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 73051014) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID73051014
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s2)C1
InChIInChI=1S/C24H23N3O3S/c1-2-20(28)27-14-6-7-17(15-27)24-26-21(22(31-24)23(25)29)16-10-12-19(13-11-16)30-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15H2,(H2,25,29)/t17-/m1/s1
InChIKeyCDRRLOIDFIBIHG-QGZVFWFLSA-N
XLogP4.59
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
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-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide (CID 73051014) is 4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s2)C1.
What is the InChIKey of 4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is CDRRLOIDFIBIHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-2-20(28)27-14-6-7-17(15-27)24-26-21(22(31-24)23(25)29)16-10-12-19(13-11-16)30-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15H2,(H2,25,29)/t17-/m1/s1.
What are the key properties of 4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide?
4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 433.53 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-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 73051014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).