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

C26H31N5O2S — CID 11503889

IUPAC[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)sc1C(=O)c1cccc(O)c1
InChIInChI=1S/C26H31N5O2S/c27-25-24(23(33)18-5-4-6-22(32)17-18)34-26(29-25)28-19-7-9-20(10-8-19)31-15-11-21(12-16-31)30-13-2-1-3-14-30/h4-10,17,21,32H,1-3,11-16,27H2,(H,28,29)
InChIKeyZTFVYDSOPXVBLP-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.86
Rot. Bonds6

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

[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone (PubChem CID 11503889) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone
PubChem CID11503889
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)sc1C(=O)c1cccc(O)c1
InChIInChI=1S/C26H31N5O2S/c27-25-24(23(33)18-5-4-6-22(32)17-18)34-26(29-25)28-19-7-9-20(10-8-19)31-15-11-21(12-16-31)30-13-2-1-3-14-30/h4-10,17,21,32H,1-3,11-16,27H2,(H,28,29)
InChIKeyZTFVYDSOPXVBLP-UHFFFAOYSA-N
XLogP4.86
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.86
H-Bond Donors ≤ 53
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-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone (CID 11503889) is [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone is Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)sc1C(=O)c1cccc(O)c1.
What is the InChIKey of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is ZTFVYDSOPXVBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c27-25-24(23(33)18-5-4-6-22(32)17-18)34-26(29-25)28-19-7-9-20(10-8-19)31-15-11-21(12-16-31)30-13-2-1-3-14-30/h4-10,17,21,32H,1-3,11-16,27H2,(H,28,29).
What are the key properties of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone?
[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 477.63 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-hydroxyphenyl)methanone is sourced from PubChem (CID 11503889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).