4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide

C28H33N3O3S — CID 71210197

IUPAC4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(c2nc(C(=O)CCc3cc(OC)ccc3-c3ccccc3)cs2)CC1
InChIInChI=1S/C28H33N3O3S/c1-3-15-29-28(33)31-16-13-21(14-17-31)27-30-25(19-35-27)26(32)12-9-22-18-23(34-2)10-11-24(22)20-7-5-4-6-8-20/h4-8,10-11,18-19,21H,3,9,12-17H2,1-2H3,(H,29,33)
InChIKeyZAYLVPSEXMTAJO-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.93
Rot. Bonds9

About 4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide

4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide (PubChem CID 71210197) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide
PubChem CID71210197
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(c2nc(C(=O)CCc3cc(OC)ccc3-c3ccccc3)cs2)CC1
InChIInChI=1S/C28H33N3O3S/c1-3-15-29-28(33)31-16-13-21(14-17-31)27-30-25(19-35-27)26(32)12-9-22-18-23(34-2)10-11-24(22)20-7-5-4-6-8-20/h4-8,10-11,18-19,21H,3,9,12-17H2,1-2H3,(H,29,33)
InChIKeyZAYLVPSEXMTAJO-UHFFFAOYSA-N
XLogP5.93
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide (CID 71210197) is 4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide is CCCNC(=O)N1CCC(c2nc(C(=O)CCc3cc(OC)ccc3-c3ccccc3)cs2)CC1.
What is the InChIKey of 4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide?
The InChIKey is ZAYLVPSEXMTAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-3-15-29-28(33)31-16-13-21(14-17-31)27-30-25(19-35-27)26(32)12-9-22-18-23(34-2)10-11-24(22)20-7-5-4-6-8-20/h4-8,10-11,18-19,21H,3,9,12-17H2,1-2H3,(H,29,33).
What are the key properties of 4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide?
4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide is sourced from PubChem (CID 71210197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).