[4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone

C20H18F3N5OS — CID 10159965

IUPAC[4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCNCC3)cc2)sc1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H18F3N5OS/c21-14-9-11(10-15(22)16(14)23)17(29)18-19(24)27-20(30-18)26-12-1-3-13(4-2-12)28-7-5-25-6-8-28/h1-4,9-10,25H,5-8,24H2,(H,26,27)
InChIKeyLWIBIVLBWSRWJC-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.53
Rot. Bonds5

About [4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone

[4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 10159965) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is [4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone
PubChem CID10159965
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC Name[4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCNCC3)cc2)sc1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H18F3N5OS/c21-14-9-11(10-15(22)16(14)23)17(29)18-19(24)27-20(30-18)26-12-1-3-13(4-2-12)28-7-5-25-6-8-28/h1-4,9-10,25H,5-8,24H2,(H,26,27)
InChIKeyLWIBIVLBWSRWJC-UHFFFAOYSA-N
XLogP3.53
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone (CID 10159965) is [4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone is Nc1nc(Nc2ccc(N3CCNCC3)cc2)sc1C(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of [4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is LWIBIVLBWSRWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c21-14-9-11(10-15(22)16(14)23)17(29)18-19(24)27-20(30-18)26-12-1-3-13(4-2-12)28-7-5-25-6-8-28/h1-4,9-10,25H,5-8,24H2,(H,26,27).
What are the key properties of [4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone?
[4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 433.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 10159965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).