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

C24H27FN4O2S — CID 59917765

IUPAC[4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(CCCO)CC3)cc2)sc1C(=O)c1cccc(F)c1
InChIInChI=1S/C24H27FN4O2S/c25-18-5-1-4-17(15-18)21(31)22-23(26)28-24(32-22)27-19-6-8-20(9-7-19)29-12-10-16(11-13-29)3-2-14-30/h1,4-9,15-16,30H,2-3,10-14,26H2,(H,27,28)
InChIKeyFWQGWNJACQHKAH-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.83
Rot. Bonds8

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

[4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 59917765) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID59917765
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Name[4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(CCCO)CC3)cc2)sc1C(=O)c1cccc(F)c1
InChIInChI=1S/C24H27FN4O2S/c25-18-5-1-4-17(15-18)21(31)22-23(26)28-24(32-22)27-19-6-8-20(9-7-19)29-12-10-16(11-13-29)3-2-14-30/h1,4-9,15-16,30H,2-3,10-14,26H2,(H,27,28)
InChIKeyFWQGWNJACQHKAH-UHFFFAOYSA-N
XLogP4.83
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 59917765) is [4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is Nc1nc(Nc2ccc(N3CCC(CCCO)CC3)cc2)sc1C(=O)c1cccc(F)c1.
What is the InChIKey of [4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is FWQGWNJACQHKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c25-18-5-1-4-17(15-18)21(31)22-23(26)28-24(32-22)27-19-6-8-20(9-7-19)29-12-10-16(11-13-29)3-2-14-30/h1,4-9,15-16,30H,2-3,10-14,26H2,(H,27,28).
What are the key properties of [4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 454.57 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 59917765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).