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

C24H26N6OS — CID 21091554

IUPAC3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESCN(C)C1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(C#N)c4)s3)cc2)CC1
InChIInChI=1S/C24H26N6OS/c1-29(2)19-10-12-30(13-11-19)20-8-6-18(7-9-20)27-24-28-23(26)22(32-24)21(31)17-5-3-4-16(14-17)15-25/h3-9,14,19H,10-13,26H2,1-2H3,(H,27,28)
InChIKeyZPETZPCIRIXOOS-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.10
Rot. Bonds6

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

3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile (PubChem CID 21091554) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
PubChem CID21091554
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESCN(C)C1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(C#N)c4)s3)cc2)CC1
InChIInChI=1S/C24H26N6OS/c1-29(2)19-10-12-30(13-11-19)20-8-6-18(7-9-20)27-24-28-23(26)22(32-24)21(31)17-5-3-4-16(14-17)15-25/h3-9,14,19H,10-13,26H2,1-2H3,(H,27,28)
InChIKeyZPETZPCIRIXOOS-UHFFFAOYSA-N
XLogP4.10
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.10
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 3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The IUPAC name of 3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile (CID 21091554) is 3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile is CN(C)C1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(C#N)c4)s3)cc2)CC1.
What is the InChIKey of 3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The InChIKey is ZPETZPCIRIXOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-29(2)19-10-12-30(13-11-19)20-8-6-18(7-9-20)27-24-28-23(26)22(32-24)21(31)17-5-3-4-16(14-17)15-25/h3-9,14,19H,10-13,26H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile has a molecular weight of 446.58 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile is sourced from PubChem (CID 21091554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).