5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile

C12H16ClN5OS — CID 56796801

IUPAC5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile
SMILESCC(=O)N1CCN(CCNc2snc(Cl)c2C#N)CC1
InChIInChI=1S/C12H16ClN5OS/c1-9(19)18-6-4-17(5-7-18)3-2-15-12-10(8-14)11(13)16-20-12/h15H,2-7H2,1H3
InChIKeyABGDAPIHIZCBRF-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.24
Rot. Bonds4

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

5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile (PubChem CID 56796801) has the molecular formula C12H16ClN5OS and a molecular weight of 313.81 g/mol. Its IUPAC name is 5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile
PubChem CID56796801
Molecular FormulaC12H16ClN5OS
Molecular Weight313.81 g/mol
Exact Mass313.08
IUPAC Name5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile
SMILESCC(=O)N1CCN(CCNc2snc(Cl)c2C#N)CC1
InChIInChI=1S/C12H16ClN5OS/c1-9(19)18-6-4-17(5-7-18)3-2-15-12-10(8-14)11(13)16-20-12/h15H,2-7H2,1H3
InChIKeyABGDAPIHIZCBRF-UHFFFAOYSA-N
XLogP1.24
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile (CID 56796801) is 5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile is CC(=O)N1CCN(CCNc2snc(Cl)c2C#N)CC1.
What is the InChIKey of 5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile?
The InChIKey is ABGDAPIHIZCBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5OS/c1-9(19)18-6-4-17(5-7-18)3-2-15-12-10(8-14)11(13)16-20-12/h15H,2-7H2,1H3.
What are the key properties of 5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile?
5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile has a molecular weight of 313.81 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 56796801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).