N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C27H29N3O3S — CID 55803905

IUPACN-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCC(Oc3c(C)cccc3C)CC2)cs1
InChIInChI=1S/C27H29N3O3S/c1-19-8-7-9-20(2)26(19)33-24-14-16-29(17-15-24)25(32)13-12-22-18-34-27(28-22)30(21(3)31)23-10-5-4-6-11-23/h4-13,18,24H,14-17H2,1-3H3/b13-12+
InChIKeyVERMNFQIKOGVEU-OUKQBFOZSA-N
MW475.61 g/mol
LogP5.53
Rot. Bonds6

About N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 55803905) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID55803905
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCC(Oc3c(C)cccc3C)CC2)cs1
InChIInChI=1S/C27H29N3O3S/c1-19-8-7-9-20(2)26(19)33-24-14-16-29(17-15-24)25(32)13-12-22-18-34-27(28-22)30(21(3)31)23-10-5-4-6-11-23/h4-13,18,24H,14-17H2,1-3H3/b13-12+
InChIKeyVERMNFQIKOGVEU-OUKQBFOZSA-N
XLogP5.53
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.53
H-Bond Donors ≤ 50
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 N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 55803905) is N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCC(Oc3c(C)cccc3C)CC2)cs1.
What is the InChIKey of N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is VERMNFQIKOGVEU-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-19-8-7-9-20(2)26(19)33-24-14-16-29(17-15-24)25(32)13-12-22-18-34-27(28-22)30(21(3)31)23-10-5-4-6-11-23/h4-13,18,24H,14-17H2,1-3H3/b13-12+.
What are the key properties of N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 475.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 55803905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).