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

C27H30N6O2S — CID 21091555

IUPAC4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC(O)C5)CC4)cc3)nc2N)cc1
InChIInChI=1S/C27H30N6O2S/c28-16-18-3-5-19(6-4-18)24(35)25-26(29)31-27(36-25)30-20-7-9-21(10-8-20)32-14-11-22(12-15-32)33-13-1-2-23(34)17-33/h3-10,22-23,34H,1-2,11-15,17,29H2,(H,30,31)
InChIKeyATJCYSYWOSKPRI-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.00
Rot. Bonds6

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

4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile (PubChem CID 21091555) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 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]benzonitrile.

Molecular Properties

Compound Name4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
PubChem CID21091555
Molecular FormulaC27H30N6O2S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Name4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC(O)C5)CC4)cc3)nc2N)cc1
InChIInChI=1S/C27H30N6O2S/c28-16-18-3-5-19(6-4-18)24(35)25-26(29)31-27(36-25)30-20-7-9-21(10-8-20)32-14-11-22(12-15-32)33-13-1-2-23(34)17-33/h3-10,22-23,34H,1-2,11-15,17,29H2,(H,30,31)
InChIKeyATJCYSYWOSKPRI-UHFFFAOYSA-N
XLogP4.00
TPSA118.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The IUPAC name of 4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile (CID 21091555) is 4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile.
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]benzonitrile?
The canonical SMILES for 4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile is N#Cc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC(O)C5)CC4)cc3)nc2N)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]benzonitrile?
The InChIKey is ATJCYSYWOSKPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c28-16-18-3-5-19(6-4-18)24(35)25-26(29)31-27(36-25)30-20-7-9-21(10-8-20)32-14-11-22(12-15-32)33-13-1-2-23(34)17-33/h3-10,22-23,34H,1-2,11-15,17,29H2,(H,30,31).
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]benzonitrile?
4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile has a molecular weight of 502.64 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 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]benzonitrile is sourced from PubChem (CID 21091555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).