2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide

C30H28F3N3O2S2 — CID 89373800

IUPAC2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1ccc(CC(F)(F)F)cc1)c1csc(C2CCN(C(=S)CCc3ccco3)CC2)n1
InChIInChI=1S/C30H28F3N3O2S2/c31-30(32,33)18-20-7-9-21(10-8-20)24-5-1-2-6-25(24)34-28(37)26-19-40-29(35-26)22-13-15-36(16-14-22)27(39)12-11-23-4-3-17-38-23/h1-10,17,19,22H,11-16,18H2,(H,34,37)
InChIKeyNFUSJBDTXZIJSC-UHFFFAOYSA-N
MW583.70 g/mol
LogP7.90
Rot. Bonds8

About 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide

2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 89373800) has the molecular formula C30H28F3N3O2S2 and a molecular weight of 583.70 g/mol. Its IUPAC name is 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID89373800
Molecular FormulaC30H28F3N3O2S2
Molecular Weight583.70 g/mol
Exact Mass583.16
IUPAC Name2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1ccc(CC(F)(F)F)cc1)c1csc(C2CCN(C(=S)CCc3ccco3)CC2)n1
InChIInChI=1S/C30H28F3N3O2S2/c31-30(32,33)18-20-7-9-21(10-8-20)24-5-1-2-6-25(24)34-28(37)26-19-40-29(35-26)22-13-15-36(16-14-22)27(39)12-11-23-4-3-17-38-23/h1-10,17,19,22H,11-16,18H2,(H,34,37)
InChIKeyNFUSJBDTXZIJSC-UHFFFAOYSA-N
XLogP7.90
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-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

Related Compounds

N-[3-(2-furyl)phenyl]-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-piperidinecarboxamide
CID 25298693
2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 166628114
N-[2-amino-5-(furan-2-yl)phenyl]-4-methyl-5-piperazin-1-yl-1,3-thiazole-2-carboxamide
CID 134530958
(3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide
CID 42513888
[2-(1-Benzofuran-2-ylmethyl)piperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 23146312
N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208537
2-(1-butanoylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59208542
2-(1-hexanethioylpiperidin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59208559
But-3-enyl 4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59208566
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59208614
2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59208676
Ethyl 4-oxo-4-[4-[4-[[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
CID 59208696

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 89373800) is 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1-c1ccc(CC(F)(F)F)cc1)c1csc(C2CCN(C(=S)CCc3ccco3)CC2)n1.
What is the InChIKey of 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NFUSJBDTXZIJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O2S2/c31-30(32,33)18-20-7-9-21(10-8-20)24-5-1-2-6-25(24)34-28(37)26-19-40-29(35-26)22-13-15-36(16-14-22)27(39)12-11-23-4-3-17-38-23/h1-10,17,19,22H,11-16,18H2,(H,34,37).
What are the key properties of 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 583.70 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89373800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).