2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide

C28H30F3N3O2S2 — CID 59208559

IUPAC2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCCCC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C28H30F3N3O2S2/c1-2-3-4-9-25(37)34-16-14-20(15-17-34)27-33-24(18-38-27)26(35)32-23-8-6-5-7-22(23)19-10-12-21(13-11-19)36-28(29,30)31/h5-8,10-13,18,20H,2-4,9,14-17H2,1H3,(H,32,35)
InChIKeyPXYDESZBVBEJMM-UHFFFAOYSA-N
MW561.70 g/mol
LogP8.05
Rot. Bonds9

About 2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide

2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59208559) has the molecular formula C28H30F3N3O2S2 and a molecular weight of 561.70 g/mol. Its IUPAC name is 2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59208559
Molecular FormulaC28H30F3N3O2S2
Molecular Weight561.70 g/mol
Exact Mass561.17
IUPAC Name2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCCCC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C28H30F3N3O2S2/c1-2-3-4-9-25(37)34-16-14-20(15-17-34)27-33-24(18-38-27)26(35)32-23-8-6-5-7-22(23)19-10-12-21(13-11-19)36-28(29,30)31/h5-8,10-13,18,20H,2-4,9,14-17H2,1H3,(H,32,35)
InChIKeyPXYDESZBVBEJMM-UHFFFAOYSA-N
XLogP8.05
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 59208559) is 2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is CCCCCC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1.
What is the InChIKey of 2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PXYDESZBVBEJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O2S2/c1-2-3-4-9-25(37)34-16-14-20(15-17-34)27-33-24(18-38-27)26(35)32-23-8-6-5-7-22(23)19-10-12-21(13-11-19)36-28(29,30)31/h5-8,10-13,18,20H,2-4,9,14-17H2,1H3,(H,32,35).
What are the key properties of 2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 561.70 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).