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

C21H23N5OS — CID 142730834

IUPAC[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone
SMILESCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4)s3)cc2)CC1
InChIInChI=1S/C21H23N5OS/c1-25-11-13-26(14-12-25)17-9-7-16(8-10-17)23-21-24-20(22)19(28-21)18(27)15-5-3-2-4-6-15/h2-10H,11-14,22H2,1H3,(H,23,24)
InChIKeyJJPWKYIZLQQUOF-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.45
Rot. Bonds5

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

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone (PubChem CID 142730834) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone
PubChem CID142730834
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone
SMILESCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4)s3)cc2)CC1
InChIInChI=1S/C21H23N5OS/c1-25-11-13-26(14-12-25)17-9-7-16(8-10-17)23-21-24-20(22)19(28-21)18(27)15-5-3-2-4-6-15/h2-10H,11-14,22H2,1H3,(H,23,24)
InChIKeyJJPWKYIZLQQUOF-UHFFFAOYSA-N
XLogP3.45
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.45
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]-phenylmethanone?
The IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone (CID 142730834) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone.
What is the SMILES notation for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone?
The canonical SMILES for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone is CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4)s3)cc2)CC1.
What is the InChIKey of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone?
The InChIKey is JJPWKYIZLQQUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-25-11-13-26(14-12-25)17-9-7-16(8-10-17)23-21-24-20(22)19(28-21)18(27)15-5-3-2-4-6-15/h2-10H,11-14,22H2,1H3,(H,23,24).
What are the key properties of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone?
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone has a molecular weight of 393.52 g/mol, XLogP of 3.45, 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]-phenylmethanone is sourced from PubChem (CID 142730834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).