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

C16H18N6OS — CID 5329328

IUPAC2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
SMILESCC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIInChI=1S/C16H18N6OS/c1-12(23)22-6-4-21(5-7-22)11-13-2-3-18-15(8-13)20-16-19-10-14(9-17)24-16/h2-3,8,10H,4-7,11H2,1H3,(H,18,19,20)
InChIKeyXDYCIZMIODKDCK-UHFFFAOYSA-N
MW342.43 g/mol
LogP1.82
Rot. Bonds4

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

2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 5329328) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID5329328
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
SMILESCC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIInChI=1S/C16H18N6OS/c1-12(23)22-6-4-21(5-7-22)11-13-2-3-18-15(8-13)20-16-19-10-14(9-17)24-16/h2-3,8,10H,4-7,11H2,1H3,(H,18,19,20)
InChIKeyXDYCIZMIODKDCK-UHFFFAOYSA-N
XLogP1.82
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (CID 5329328) is 2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is CC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1.
What is the InChIKey of 2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is XDYCIZMIODKDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-12(23)22-6-4-21(5-7-22)11-13-2-3-18-15(8-13)20-16-19-10-14(9-17)24-16/h2-3,8,10H,4-7,11H2,1H3,(H,18,19,20).
What are the key properties of 2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 342.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 5329328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).