[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone

C23H23F3N4O2S — CID 10027956

IUPAC[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)sc1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N4O2S/c24-23(25,26)16-5-3-4-15(14-16)19(31)20-21(27)29-22(33-20)28-17-6-8-18(9-7-17)32-13-12-30-10-1-2-11-30/h3-9,14H,1-2,10-13,27H2,(H,28,29)
InChIKeyWDQXBUODEQGSPT-UHFFFAOYSA-N
MW476.52 g/mol
LogP5.19
Rot. Bonds8

About [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 10027956) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID10027956
Molecular FormulaC23H23F3N4O2S
Molecular Weight476.52 g/mol
Exact Mass476.15
IUPAC Name[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)sc1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N4O2S/c24-23(25,26)16-5-3-4-15(14-16)19(31)20-21(27)29-22(33-20)28-17-6-8-18(9-7-17)32-13-12-30-10-1-2-11-30/h3-9,14H,1-2,10-13,27H2,(H,28,29)
InChIKeyWDQXBUODEQGSPT-UHFFFAOYSA-N
XLogP5.19
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 10027956) is [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)sc1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is WDQXBUODEQGSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c24-23(25,26)16-5-3-4-15(14-16)19(31)20-21(27)29-22(33-20)28-17-6-8-18(9-7-17)32-13-12-30-10-1-2-11-30/h3-9,14H,1-2,10-13,27H2,(H,28,29).
What are the key properties of [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 476.52 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 10027956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).