2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline

C20H22N6S — CID 143017629

IUPAC2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline
SMILES[H]/N=C(\c1nc(-c2ccc(N3CCNCC3)nc2)c(C)s1)c1ccccc1N
InChIInChI=1S/C20H22N6S/c1-13-19(14-6-7-17(24-12-14)26-10-8-23-9-11-26)25-20(27-13)18(22)15-4-2-3-5-16(15)21/h2-7,12,22-23H,8-11,21H2,1H3/b22-18-
InChIKeyURKBTQZKTYYXRA-PYCFMQQDSA-N
MW378.51 g/mol
LogP2.92
Rot. Bonds4

About 2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline

2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline (PubChem CID 143017629) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline.

Molecular Properties

Compound Name2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline
PubChem CID143017629
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC Name2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline
SMILES[H]/N=C(\c1nc(-c2ccc(N3CCNCC3)nc2)c(C)s1)c1ccccc1N
InChIInChI=1S/C20H22N6S/c1-13-19(14-6-7-17(24-12-14)26-10-8-23-9-11-26)25-20(27-13)18(22)15-4-2-3-5-16(15)21/h2-7,12,22-23H,8-11,21H2,1H3/b22-18-
InChIKeyURKBTQZKTYYXRA-PYCFMQQDSA-N
XLogP2.92
TPSA90.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(7-methyl-2H-indazol-3-yl)-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole
CID 23590789
2-(4-methyl-5-phenyl-1,3-thiazole-2-carboximidoyl)aniline
CID 143017676
5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
CID 141215033
2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 143017650
6-methyl-4-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 162725441
1-[5-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride
CID 23133533
1-(5-pyridin-3-yl-2-pyridinyl)piperazine;hydrochloride
CID 23133526
4-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-1-methylpyridin-2-one
CID 89412749
1-[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]piperazine
CID 18671610
3-(1,3-benzoxazol-2-yl)-5-(6-piperazin-1-yl-3-pyridinyl)pyrazin-2-amine
CID 67388608
dimethyl-(6-piperazin-1-yl-3-pyridinyl)phosphane
CID 143709729
4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-6-[5-(trifluoromethyl)-3-pyridinyl]pyridin-3-amine
CID 123997725

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline?
The IUPAC name of 2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline (CID 143017629) is 2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline.
What is the SMILES notation for 2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline?
The canonical SMILES for 2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline is [H]/N=C(\c1nc(-c2ccc(N3CCNCC3)nc2)c(C)s1)c1ccccc1N.
What is the InChIKey of 2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline?
The InChIKey is URKBTQZKTYYXRA-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H22N6S/c1-13-19(14-6-7-17(24-12-14)26-10-8-23-9-11-26)25-20(27-13)18(22)15-4-2-3-5-16(15)21/h2-7,12,22-23H,8-11,21H2,1H3/b22-18-.
What are the key properties of 2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline?
2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline has a molecular weight of 378.51 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboximidoyl]aniline is sourced from PubChem (CID 143017629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).