2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide

C31H30FN3O3S — CID 59209320

IUPAC2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2ccccc2)c(NC(=O)c2csc(C3CCN(C(=O)CCc4ccccc4F)CC3)n2)c1
InChIInChI=1S/C31H30FN3O3S/c1-38-24-12-13-25(21-7-3-2-4-8-21)27(19-24)33-30(37)28-20-39-31(34-28)23-15-17-35(18-16-23)29(36)14-11-22-9-5-6-10-26(22)32/h2-10,12-13,19-20,23H,11,14-18H2,1H3,(H,33,37)
InChIKeyDUDYGKKHJVVEMS-UHFFFAOYSA-N
MW543.66 g/mol
LogP6.55
Rot. Bonds8

About 2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide

2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59209320) has the molecular formula C31H30FN3O3S and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID59209320
Molecular FormulaC31H30FN3O3S
Molecular Weight543.66 g/mol
Exact Mass543.20
IUPAC Name2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2ccccc2)c(NC(=O)c2csc(C3CCN(C(=O)CCc4ccccc4F)CC3)n2)c1
InChIInChI=1S/C31H30FN3O3S/c1-38-24-12-13-25(21-7-3-2-4-8-21)27(19-24)33-30(37)28-20-39-31(34-28)23-15-17-35(18-16-23)29(36)14-11-22-9-5-6-10-26(22)32/h2-10,12-13,19-20,23H,11,14-18H2,1H3,(H,33,37)
InChIKeyDUDYGKKHJVVEMS-UHFFFAOYSA-N
XLogP6.55
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide (CID 59209320) is 2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide is COc1ccc(-c2ccccc2)c(NC(=O)c2csc(C3CCN(C(=O)CCc4ccccc4F)CC3)n2)c1.
What is the InChIKey of 2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DUDYGKKHJVVEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O3S/c1-38-24-12-13-25(21-7-3-2-4-8-21)27(19-24)33-30(37)28-20-39-31(34-28)23-15-17-35(18-16-23)29(36)14-11-22-9-5-6-10-26(22)32/h2-10,12-13,19-20,23H,11,14-18H2,1H3,(H,33,37).
What are the key properties of 2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?
2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).