[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone

C21H21Cl2N5OS — CID 18521941

IUPAC[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
SMILESCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIInChI=1S/C21H21Cl2N5OS/c1-27-9-11-28(12-10-27)14-7-5-13(6-8-14)25-21-26-20(24)19(30-21)18(29)17-15(22)3-2-4-16(17)23/h2-8H,9-12,24H2,1H3,(H,25,26)
InChIKeyQDMKHRICOLBXIP-UHFFFAOYSA-N
MW462.41 g/mol
LogP4.76
Rot. Bonds5

About [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone (PubChem CID 18521941) has the molecular formula C21H21Cl2N5OS and a molecular weight of 462.41 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
PubChem CID18521941
Molecular FormulaC21H21Cl2N5OS
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
SMILESCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIInChI=1S/C21H21Cl2N5OS/c1-27-9-11-28(12-10-27)14-7-5-13(6-8-14)25-21-26-20(24)19(30-21)18(29)17-15(22)3-2-4-16(17)23/h2-8H,9-12,24H2,1H3,(H,25,26)
InChIKeyQDMKHRICOLBXIP-UHFFFAOYSA-N
XLogP4.76
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 54.76
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-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone (CID 18521941) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone is CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1.
What is the InChIKey of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone?
The InChIKey is QDMKHRICOLBXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5OS/c1-27-9-11-28(12-10-27)14-7-5-13(6-8-14)25-21-26-20(24)19(30-21)18(29)17-15(22)3-2-4-16(17)23/h2-8H,9-12,24H2,1H3,(H,25,26).
What are the key properties of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone?
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone has a molecular weight of 462.41 g/mol, XLogP of 4.76, 5 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-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone is sourced from PubChem (CID 18521941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).