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

C25H31N5OS — CID 11719349

IUPAC[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)nc2N)c1
InChIInChI=1S/C25H31N5OS/c1-4-17-6-5-7-18(16-17)22(31)23-24(26)28-25(32-23)27-19-8-10-21(11-9-19)30-14-12-20(13-15-30)29(2)3/h5-11,16,20H,4,12-15,26H2,1-3H3,(H,27,28)
InChIKeyOKSBVLQWGNSYPM-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.79
Rot. Bonds7

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

[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone (PubChem CID 11719349) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
PubChem CID11719349
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)nc2N)c1
InChIInChI=1S/C25H31N5OS/c1-4-17-6-5-7-18(16-17)22(31)23-24(26)28-25(32-23)27-19-8-10-21(11-9-19)30-14-12-20(13-15-30)29(2)3/h5-11,16,20H,4,12-15,26H2,1-3H3,(H,27,28)
InChIKeyOKSBVLQWGNSYPM-UHFFFAOYSA-N
XLogP4.79
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The IUPAC name of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone (CID 11719349) is [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone is CCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)nc2N)c1.
What is the InChIKey of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The InChIKey is OKSBVLQWGNSYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-4-17-6-5-7-18(16-17)22(31)23-24(26)28-25(32-23)27-19-8-10-21(11-9-19)30-14-12-20(13-15-30)29(2)3/h5-11,16,20H,4,12-15,26H2,1-3H3,(H,27,28).
What are the key properties of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone has a molecular weight of 449.62 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone is sourced from PubChem (CID 11719349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).