[4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

C23H26FN5O2S — CID 10276028

IUPAC[4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCN(CCCO)CC3)cc2)sc1C(=O)c1cccc(F)c1
InChIInChI=1S/C23H26FN5O2S/c24-17-4-1-3-16(15-17)20(31)21-22(25)27-23(32-21)26-18-5-7-19(8-6-18)29-12-10-28(11-13-29)9-2-14-30/h1,3-8,15,30H,2,9-14,25H2,(H,26,27)
InChIKeyOTXPVFBJEITSBJ-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.34
Rot. Bonds8

About [4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

[4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 10276028) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID10276028
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name[4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCN(CCCO)CC3)cc2)sc1C(=O)c1cccc(F)c1
InChIInChI=1S/C23H26FN5O2S/c24-17-4-1-3-16(15-17)20(31)21-22(25)27-23(32-21)26-18-5-7-19(8-6-18)29-12-10-28(11-13-29)9-2-14-30/h1,3-8,15,30H,2,9-14,25H2,(H,26,27)
InChIKeyOTXPVFBJEITSBJ-UHFFFAOYSA-N
XLogP3.34
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)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-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 10276028) is [4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is Nc1nc(Nc2ccc(N3CCN(CCCO)CC3)cc2)sc1C(=O)c1cccc(F)c1.
What is the InChIKey of [4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is OTXPVFBJEITSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c24-17-4-1-3-16(15-17)20(31)21-22(25)27-23(32-21)26-18-5-7-19(8-6-18)29-12-10-28(11-13-29)9-2-14-30/h1,3-8,15,30H,2,9-14,25H2,(H,26,27).
What are the key properties of [4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 455.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 10276028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).