[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone

C24H28FN5O2S — CID 10116068

IUPAC[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc2N)cc1F
InChIInChI=1S/C24H28FN5O2S/c1-15(2)29-10-12-30(13-11-29)18-7-5-17(6-8-18)27-24-28-23(26)22(33-24)21(31)16-4-9-20(32-3)19(25)14-16/h4-9,14-15H,10-13,26H2,1-3H3,(H,27,28)
InChIKeyRYVQSOBBDPMAKP-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.38
Rot. Bonds7

About [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone

[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 10116068) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID10116068
Molecular FormulaC24H28FN5O2S
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC Name[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc2N)cc1F
InChIInChI=1S/C24H28FN5O2S/c1-15(2)29-10-12-30(13-11-29)18-7-5-17(6-8-18)27-24-28-23(26)22(33-24)21(31)16-4-9-20(32-3)19(25)14-16/h4-9,14-15H,10-13,26H2,1-3H3,(H,27,28)
InChIKeyRYVQSOBBDPMAKP-UHFFFAOYSA-N
XLogP4.38
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 10116068) is [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc2N)cc1F.
What is the InChIKey of [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is RYVQSOBBDPMAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2S/c1-15(2)29-10-12-30(13-11-29)18-7-5-17(6-8-18)27-24-28-23(26)22(33-24)21(31)16-4-9-20(32-3)19(25)14-16/h4-9,14-15H,10-13,26H2,1-3H3,(H,27,28).
What are the key properties of [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 469.59 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 10116068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).