2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile

C18H21N5OS — CID 11508686

IUPAC2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile
SMILESCC(=O)N1CCN(Cc2cc(C)cc(Nc3ncc(C#N)s3)c2)CC1
InChIInChI=1S/C18H21N5OS/c1-13-7-15(12-22-3-5-23(6-4-22)14(2)24)9-16(8-13)21-18-20-11-17(10-19)25-18/h7-9,11H,3-6,12H2,1-2H3,(H,20,21)
InChIKeyNCDFUFNMRKMKNE-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.73
Rot. Bonds4

About 2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile

2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile (PubChem CID 11508686) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile
PubChem CID11508686
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile
SMILESCC(=O)N1CCN(Cc2cc(C)cc(Nc3ncc(C#N)s3)c2)CC1
InChIInChI=1S/C18H21N5OS/c1-13-7-15(12-22-3-5-23(6-4-22)14(2)24)9-16(8-13)21-18-20-11-17(10-19)25-18/h7-9,11H,3-6,12H2,1-2H3,(H,20,21)
InChIKeyNCDFUFNMRKMKNE-UHFFFAOYSA-N
XLogP2.73
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]methyl]piperazin-1-yl]ethanone
CID 156534539
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 18506929
2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 21132139
N-(5-cyano-1,3-thiazol-2-yl)-2-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide
CID 166280871
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
CID 63885773
2-(3,5-dimethylanilino)-1,3-thiazole-5-carboxylic acid
CID 80571652
1-[4-[[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]phenyl]methyl]piperazin-1-yl]ethanone
CID 166375113
2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidin-1-yl]acetic acid
CID 87696675
3-[[4-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 156562928
methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676183
2-[[4-(hydroxymethyl)-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 22504291
N-(5-cyano-1,3-thiazol-2-yl)-3-methylbenzamide
CID 90603545

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile (CID 11508686) is 2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile is CC(=O)N1CCN(Cc2cc(C)cc(Nc3ncc(C#N)s3)c2)CC1.
What is the InChIKey of 2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile?
The InChIKey is NCDFUFNMRKMKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-13-7-15(12-22-3-5-23(6-4-22)14(2)24)9-16(8-13)21-18-20-11-17(10-19)25-18/h7-9,11H,3-6,12H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile?
2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile has a molecular weight of 355.47 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylpiperazin-1-yl)methyl]-5-methylanilino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 11508686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).