1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C22H25N5O2S2 — CID 18521904

IUPAC1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cc(C)sc4C)s3)cc2)CC1
InChIInChI=1S/C22H25N5O2S2/c1-13-12-18(14(2)30-13)19(29)20-21(23)25-22(31-20)24-16-4-6-17(7-5-16)27-10-8-26(9-11-27)15(3)28/h4-7,12H,8-11,23H2,1-3H3,(H,24,25)
InChIKeyVKZZLZIMGSAVMA-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.05
Rot. Bonds5

About 1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 18521904) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID18521904
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cc(C)sc4C)s3)cc2)CC1
InChIInChI=1S/C22H25N5O2S2/c1-13-12-18(14(2)30-13)19(29)20-21(23)25-22(31-20)24-16-4-6-17(7-5-16)27-10-8-26(9-11-27)15(3)28/h4-7,12H,8-11,23H2,1-3H3,(H,24,25)
InChIKeyVKZZLZIMGSAVMA-UHFFFAOYSA-N
XLogP4.05
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.05
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 1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 18521904) is 1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cc(C)sc4C)s3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is VKZZLZIMGSAVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-13-12-18(14(2)30-13)19(29)20-21(23)25-22(31-20)24-16-4-6-17(7-5-16)27-10-8-26(9-11-27)15(3)28/h4-7,12H,8-11,23H2,1-3H3,(H,24,25).
What are the key properties of 1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 455.61 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 18521904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).