[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane

C29H43N5O2S — CID 142154053

IUPAC[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane
SMILESCC.CCC.COCCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(C)c4)s3)cc2)CC1
InChIInChI=1S/C24H29N5O2S.C3H8.C2H6/c1-17-4-3-5-18(16-17)21(30)22-23(25)27-24(32-22)26-19-6-8-20(9-7-19)29-12-10-28(11-13-29)14-15-31-2;1-3-2;1-2/h3-9,16H,10-15,25H2,1-2H3,(H,26,27);3H2,1-2H3;1-2H3
InChIKeyCWFIRSUNTPLLTO-UHFFFAOYSA-N
MW525.76 g/mol
LogP6.22
Rot. Bonds8

About [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane

[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane (PubChem CID 142154053) has the molecular formula C29H43N5O2S and a molecular weight of 525.76 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane
PubChem CID142154053
Molecular FormulaC29H43N5O2S
Molecular Weight525.76 g/mol
Exact Mass525.31
IUPAC Name[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane
SMILESCC.CCC.COCCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(C)c4)s3)cc2)CC1
InChIInChI=1S/C24H29N5O2S.C3H8.C2H6/c1-17-4-3-5-18(16-17)21(30)22-23(25)27-24(32-22)26-19-6-8-20(9-7-19)29-12-10-28(11-13-29)14-15-31-2;1-3-2;1-2/h3-9,16H,10-15,25H2,1-2H3,(H,26,27);3H2,1-2H3;1-2H3
InChIKeyCWFIRSUNTPLLTO-UHFFFAOYSA-N
XLogP6.22
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 56.22
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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Related Compounds

[4-Amino-2-(Phenylamino)-1,3-Thiazol-5-Yl](Phenyl)methanone
CID 936046
(4-Amino-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)thiazol-5-yl)(2,6-difluorophenyl)methanone
CID 9867295
[4-Amino-2-(4-methylanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 13616280
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone
CID 18521917
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 18521941
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone
CID 142730834
5-Lox-IN-1
CID 2354998
(4-Amino-2-(4-(dimethylamino)phenylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 54585239
2-[3-[(4-Fluorobenzoyl)amino]phenyl]-4-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide
CID 155521972
2-(3-Benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide
CID 155525159
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 168272673
N-[5-(2,6-dichlorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-4-yl]acetamide
CID 168274717

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane?
The IUPAC name of [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane (CID 142154053) is [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane.
What is the SMILES notation for [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane?
The canonical SMILES for [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane is CC.CCC.COCCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(C)c4)s3)cc2)CC1.
What is the InChIKey of [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane?
The InChIKey is CWFIRSUNTPLLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S.C3H8.C2H6/c1-17-4-3-5-18(16-17)21(30)22-23(25)27-24(32-22)26-19-6-8-20(9-7-19)29-12-10-28(11-13-29)14-15-31-2;1-3-2;1-2/h3-9,16H,10-15,25H2,1-2H3,(H,26,27);3H2,1-2H3;1-2H3.
What are the key properties of [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane?
[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane has a molecular weight of 525.76 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;ethane;propane is sourced from PubChem (CID 142154053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).