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

C27H30N6OS — CID 11540359

IUPAC4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)cc1
InChIInChI=1S/C27H30N6OS/c28-18-19-4-6-20(7-5-19)24(34)25-26(29)31-27(35-25)30-21-8-10-22(11-9-21)33-16-12-23(13-17-33)32-14-2-1-3-15-32/h4-11,23H,1-3,12-17,29H2,(H,30,31)
InChIKeyKUMAUUARZWUPBF-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.03
Rot. Bonds6

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

4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile (PubChem CID 11540359) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile
PubChem CID11540359
Molecular FormulaC27H30N6OS
Molecular Weight486.65 g/mol
Exact Mass486.22
IUPAC Name4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)cc1
InChIInChI=1S/C27H30N6OS/c28-18-19-4-6-20(7-5-19)24(34)25-26(29)31-27(35-25)30-21-8-10-22(11-9-21)33-16-12-23(13-17-33)32-14-2-1-3-15-32/h4-11,23H,1-3,12-17,29H2,(H,30,31)
InChIKeyKUMAUUARZWUPBF-UHFFFAOYSA-N
XLogP5.03
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.03
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 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The IUPAC name of 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile (CID 11540359) is 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile is N#Cc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)cc1.
What is the InChIKey of 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The InChIKey is KUMAUUARZWUPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS/c28-18-19-4-6-20(7-5-19)24(34)25-26(29)31-27(35-25)30-21-8-10-22(11-9-21)33-16-12-23(13-17-33)32-14-2-1-3-15-32/h4-11,23H,1-3,12-17,29H2,(H,30,31).
What are the key properties of 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile has a molecular weight of 486.65 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile is sourced from PubChem (CID 11540359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).