3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile

C23H24N6O2S — CID 142154063

IUPAC3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESCC(O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(C#N)c4)s3)cc2)CC1
InChIInChI=1S/C23H24N6O2S/c1-15(30)28-9-11-29(12-10-28)19-7-5-18(6-8-19)26-23-27-22(25)21(32-23)20(31)17-4-2-3-16(13-17)14-24/h2-8,13,15,30H,9-12,25H2,1H3,(H,26,27)
InChIKeyVPLRCJPGYODHFP-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.03
Rot. Bonds6

About 3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile

3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile (PubChem CID 142154063) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
PubChem CID142154063
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESCC(O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(C#N)c4)s3)cc2)CC1
InChIInChI=1S/C23H24N6O2S/c1-15(30)28-9-11-29(12-10-28)19-7-5-18(6-8-19)26-23-27-22(25)21(32-23)20(31)17-4-2-3-16(13-17)14-24/h2-8,13,15,30H,9-12,25H2,1H3,(H,26,27)
InChIKeyVPLRCJPGYODHFP-UHFFFAOYSA-N
XLogP3.03
TPSA118.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-Amino-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)thiazol-5-yl)(2,6-difluorophenyl)methanone
CID 9867295
[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]-phenylmethanone
CID 142730834
(4-Amino-2-(4-(dimethylamino)phenylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 54585239
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 168272673
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methanone
CID 168294889
4-(4-Amino-2-(p-tolylamino)thiazole-5-carbonyl)benzonitrile
CID 134500787
N-[3-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carbonyl]phenyl]prop-2-enamide
CID 145950546
US11964953, Example 263
CID 166792520
US11964953, Example 22
CID 166792551
US11964953, Example 63.2
CID 166792560
US11964953, Example 63
CID 166792563

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The IUPAC name of 3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile (CID 142154063) is 3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile is CC(O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(C#N)c4)s3)cc2)CC1.
What is the InChIKey of 3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The InChIKey is VPLRCJPGYODHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-15(30)28-9-11-29(12-10-28)19-7-5-18(6-8-19)26-23-27-22(25)21(32-23)20(31)17-4-2-3-16(13-17)14-24/h2-8,13,15,30H,9-12,25H2,1H3,(H,26,27).
What are the key properties of 3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile has a molecular weight of 448.55 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile is sourced from PubChem (CID 142154063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).