3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile

C12H17N3OS — CID 114115350

IUPAC3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)C2CCOCC2)c1C#N
InChIInChI=1S/C12H17N3OS/c1-8(10-3-5-16-6-4-10)14-12-11(7-13)9(2)15-17-12/h8,10,14H,3-6H2,1-2H3
InChIKeySQAPMFIMVNTRRH-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.55
Rot. Bonds3

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

3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 114115350) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile
PubChem CID114115350
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)C2CCOCC2)c1C#N
InChIInChI=1S/C12H17N3OS/c1-8(10-3-5-16-6-4-10)14-12-11(7-13)9(2)15-17-12/h8,10,14H,3-6H2,1-2H3
InChIKeySQAPMFIMVNTRRH-UHFFFAOYSA-N
XLogP2.55
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile (CID 114115350) is 3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile is Cc1nsc(NC(C)C2CCOCC2)c1C#N.
What is the InChIKey of 3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is SQAPMFIMVNTRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8(10-3-5-16-6-4-10)14-12-11(7-13)9(2)15-17-12/h8,10,14H,3-6H2,1-2H3.
What are the key properties of 3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile?
3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 251.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-(oxan-4-yl)ethylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 114115350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).