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

C28H35N5OS — CID 11526029

IUPAC[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)c1
InChIInChI=1S/C28H35N5OS/c1-2-20-7-6-8-21(19-20)25(34)26-27(29)31-28(35-26)30-22-9-11-23(12-10-22)33-17-13-24(14-18-33)32-15-4-3-5-16-32/h6-12,19,24H,2-5,13-18,29H2,1H3,(H,30,31)
InChIKeySZUCQVLUAYLFQK-UHFFFAOYSA-N
MW489.69 g/mol
LogP5.72
Rot. Bonds7

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

[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone (PubChem CID 11526029) has the molecular formula C28H35N5OS and a molecular weight of 489.69 g/mol. Its IUPAC name is [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
PubChem CID11526029
Molecular FormulaC28H35N5OS
Molecular Weight489.69 g/mol
Exact Mass489.26
IUPAC Name[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)c1
InChIInChI=1S/C28H35N5OS/c1-2-20-7-6-8-21(19-20)25(34)26-27(29)31-28(35-26)30-22-9-11-23(12-10-22)33-17-13-24(14-18-33)32-15-4-3-5-16-32/h6-12,19,24H,2-5,13-18,29H2,1H3,(H,30,31)
InChIKeySZUCQVLUAYLFQK-UHFFFAOYSA-N
XLogP5.72
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 55.72
H-Bond Donors ≤ 52
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-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone (CID 11526029) is [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone is CCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)c1.
What is the InChIKey of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The InChIKey is SZUCQVLUAYLFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5OS/c1-2-20-7-6-8-21(19-20)25(34)26-27(29)31-28(35-26)30-22-9-11-23(12-10-22)33-17-13-24(14-18-33)32-15-4-3-5-16-32/h6-12,19,24H,2-5,13-18,29H2,1H3,(H,30,31).
What are the key properties of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone has a molecular weight of 489.69 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone is sourced from PubChem (CID 11526029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).