[4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane

C26H35N7O2S — CID 142154082

IUPAC[4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane
SMILESCC.Nc1cc(C(=O)c2sc(Nc3ccc(N4CCN(O)CC4)cc3)nc2N)ccc1N1CCCC1
InChIInChI=1S/C24H29N7O2S.C2H6/c25-19-15-16(3-8-20(19)30-9-1-2-10-30)21(32)22-23(26)28-24(34-22)27-17-4-6-18(7-5-17)29-11-13-31(33)14-12-29;1-2/h3-8,15,33H,1-2,9-14,25-26H2,(H,27,28);1-2H3
InChIKeyKWNCUOODXPPCQZ-UHFFFAOYSA-N
MW509.68 g/mol
LogP4.42
Rot. Bonds6

About [4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane

[4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane (PubChem CID 142154082) has the molecular formula C26H35N7O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is [4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane.

Molecular Properties

Compound Name[4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane
PubChem CID142154082
Molecular FormulaC26H35N7O2S
Molecular Weight509.68 g/mol
Exact Mass509.26
IUPAC Name[4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane
SMILESCC.Nc1cc(C(=O)c2sc(Nc3ccc(N4CCN(O)CC4)cc3)nc2N)ccc1N1CCCC1
InChIInChI=1S/C24H29N7O2S.C2H6/c25-19-15-16(3-8-20(19)30-9-1-2-10-30)21(32)22-23(26)28-24(34-22)27-17-4-6-18(7-5-17)29-11-13-31(33)14-12-29;1-2/h3-8,15,33H,1-2,9-14,25-26H2,(H,27,28);1-2H3
InChIKeyKWNCUOODXPPCQZ-UHFFFAOYSA-N
XLogP4.42
TPSA123.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10296815
1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 10183365
[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane
CID 142153946
[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;methane
CID 142153960
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-dichlorophenyl)methanone
CID 11691671
[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone
CID 11503889
[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 10116068
[4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10206739
1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 18521914
[4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone
CID 10159965
1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 18521904
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
CID 11641106

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane?
The IUPAC name of [4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane (CID 142154082) is [4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane.
What is the SMILES notation for [4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane?
The canonical SMILES for [4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane is CC.Nc1cc(C(=O)c2sc(Nc3ccc(N4CCN(O)CC4)cc3)nc2N)ccc1N1CCCC1.
What is the InChIKey of [4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane?
The InChIKey is KWNCUOODXPPCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S.C2H6/c25-19-15-16(3-8-20(19)30-9-1-2-10-30)21(32)22-23(26)28-24(34-22)27-17-4-6-18(7-5-17)29-11-13-31(33)14-12-29;1-2/h3-8,15,33H,1-2,9-14,25-26H2,(H,27,28);1-2H3.
What are the key properties of [4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane?
[4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane has a molecular weight of 509.68 g/mol, XLogP of 4.42, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane is sourced from PubChem (CID 142154082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).