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

C24H29N5OS — CID 11618952

IUPAC[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)nc2N)c1
InChIInChI=1S/C24H29N5OS/c1-16-5-4-6-17(15-16)21(30)22-23(25)27-24(31-22)26-18-7-9-20(10-8-18)29-13-11-19(12-14-29)28(2)3/h4-10,15,19H,11-14,25H2,1-3H3,(H,26,27)
InChIKeyGWYOUXFCYZZMLD-UHFFFAOYSA-N
MW435.60 g/mol
LogP4.54
Rot. Bonds6

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

[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone (PubChem CID 11618952) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
PubChem CID11618952
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC Name[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)nc2N)c1
InChIInChI=1S/C24H29N5OS/c1-16-5-4-6-17(15-16)21(30)22-23(25)27-24(31-22)26-18-7-9-20(10-8-18)29-13-11-19(12-14-29)28(2)3/h4-10,15,19H,11-14,25H2,1-3H3,(H,26,27)
InChIKeyGWYOUXFCYZZMLD-UHFFFAOYSA-N
XLogP4.54
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.54
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-methylphenyl)methanone?
The IUPAC name of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone (CID 11618952) is [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone is Cc1cccc(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-methylphenyl)methanone?
The InChIKey is GWYOUXFCYZZMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-16-5-4-6-17(15-16)21(30)22-23(25)27-24(31-22)26-18-7-9-20(10-8-18)29-13-11-19(12-14-29)28(2)3/h4-10,15,19H,11-14,25H2,1-3H3,(H,26,27).
What are the key properties of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone has a molecular weight of 435.60 g/mol, XLogP of 4.54, 6 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-methylphenyl)methanone is sourced from PubChem (CID 11618952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).