4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid

C27H31N5O4S — CID 11511961

IUPAC4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)cc2)sc1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H31N5O4S/c28-25-24(23(34)17-3-5-18(6-4-17)26(35)36)37-27(30-25)29-19-7-9-20(10-8-19)31-14-11-21(12-15-31)32-13-1-2-22(33)16-32/h3-10,21-22,33H,1-2,11-16,28H2,(H,29,30)(H,35,36)
InChIKeyHUSVNOGLAUMHPS-UHFFFAOYSA-N
MW521.64 g/mol
LogP3.82
Rot. Bonds7

About 4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid

4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid (PubChem CID 11511961) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid
PubChem CID11511961
Molecular FormulaC27H31N5O4S
Molecular Weight521.64 g/mol
Exact Mass521.21
IUPAC Name4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)cc2)sc1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H31N5O4S/c28-25-24(23(34)17-3-5-18(6-4-17)26(35)36)37-27(30-25)29-19-7-9-20(10-8-19)31-14-11-21(12-15-31)32-13-1-2-22(33)16-32/h3-10,21-22,33H,1-2,11-16,28H2,(H,29,30)(H,35,36)
InChIKeyHUSVNOGLAUMHPS-UHFFFAOYSA-N
XLogP3.82
TPSA132.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 11605430
CID 11720627
CID 11720627
CID 18521801
CID 18521801
CID 59917765
CID 59917765
CID 87841368
CID 87841368
CID 87841738
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CID 87841950
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CID 87842035

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid?
The IUPAC name of 4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid (CID 11511961) is 4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid is Nc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)cc2)sc1C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid?
The InChIKey is HUSVNOGLAUMHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c28-25-24(23(34)17-3-5-18(6-4-17)26(35)36)37-27(30-25)29-19-7-9-20(10-8-19)31-14-11-21(12-15-31)32-13-1-2-22(33)16-32/h3-10,21-22,33H,1-2,11-16,28H2,(H,29,30)(H,35,36).
What are the key properties of 4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid?
4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid has a molecular weight of 521.64 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid is sourced from PubChem (CID 11511961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).