(4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone

C26H30F3N5O2S — CID 58791642

IUPAC(4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)N4CCN(C)CC4)cn3)cs2)cc1C(F)(F)F
InChIInChI=1S/C26H30F3N5O2S/c1-3-4-5-14-36-23-9-7-19(15-20(23)26(27,28)29)31-25-32-22(17-37-25)21-8-6-18(16-30-21)24(35)34-12-10-33(2)11-13-34/h6-9,15-17H,3-5,10-14H2,1-2H3,(H,31,32)
InChIKeyINSBUYCNAROLHI-UHFFFAOYSA-N
MW533.62 g/mol
LogP5.92
Rot. Bonds9

About (4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone

(4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone (PubChem CID 58791642) has the molecular formula C26H30F3N5O2S and a molecular weight of 533.62 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone
PubChem CID58791642
Molecular FormulaC26H30F3N5O2S
Molecular Weight533.62 g/mol
Exact Mass533.21
IUPAC Name(4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)N4CCN(C)CC4)cn3)cs2)cc1C(F)(F)F
InChIInChI=1S/C26H30F3N5O2S/c1-3-4-5-14-36-23-9-7-19(15-20(23)26(27,28)29)31-25-32-22(17-37-25)21-8-6-18(16-30-21)24(35)34-12-10-33(2)11-13-34/h6-9,15-17H,3-5,10-14H2,1-2H3,(H,31,32)
InChIKeyINSBUYCNAROLHI-UHFFFAOYSA-N
XLogP5.92
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone 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 (4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone (CID 58791642) is (4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone is CCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)N4CCN(C)CC4)cn3)cs2)cc1C(F)(F)F.
What is the InChIKey of (4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone?
The InChIKey is INSBUYCNAROLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2S/c1-3-4-5-14-36-23-9-7-19(15-20(23)26(27,28)29)31-25-32-22(17-37-25)21-8-6-18(16-30-21)24(35)34-12-10-33(2)11-13-34/h6-9,15-17H,3-5,10-14H2,1-2H3,(H,31,32).
What are the key properties of (4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone?
(4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone has a molecular weight of 533.62 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 58791642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).