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

C16H18N6O2S — CID 5329334

IUPAC2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(Nc2cc(CN3CCN(C(=O)CO)CC3)ccn2)s1
InChIInChI=1S/C16H18N6O2S/c17-8-13-9-19-16(25-13)20-14-7-12(1-2-18-14)10-21-3-5-22(6-4-21)15(24)11-23/h1-2,7,9,23H,3-6,10-11H2,(H,18,19,20)
InChIKeyWUAWDHDGRGQQSS-UHFFFAOYSA-N
MW358.43 g/mol
LogP0.79
Rot. Bonds5

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

2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 5329334) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID5329334
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(Nc2cc(CN3CCN(C(=O)CO)CC3)ccn2)s1
InChIInChI=1S/C16H18N6O2S/c17-8-13-9-19-16(25-13)20-14-7-12(1-2-18-14)10-21-3-5-22(6-4-21)15(24)11-23/h1-2,7,9,23H,3-6,10-11H2,(H,18,19,20)
InChIKeyWUAWDHDGRGQQSS-UHFFFAOYSA-N
XLogP0.79
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (CID 5329334) is 2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is N#Cc1cnc(Nc2cc(CN3CCN(C(=O)CO)CC3)ccn2)s1.
What is the InChIKey of 2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is WUAWDHDGRGQQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c17-8-13-9-19-16(25-13)20-14-7-12(1-2-18-14)10-21-3-5-22(6-4-21)15(24)11-23/h1-2,7,9,23H,3-6,10-11H2,(H,18,19,20).
What are the key properties of 2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 358.43 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 5329334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).