3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile

C12H17ClN4OS — CID 133312362

IUPAC3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile
SMILESCN(C)C1(CNc2snc(Cl)c2C#N)CCOCC1
InChIInChI=1S/C12H17ClN4OS/c1-17(2)12(3-5-18-6-4-12)8-15-11-9(7-14)10(13)16-19-11/h15H,3-6,8H2,1-2H3
InChIKeyJYJNHDARMLAXOP-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.19
Rot. Bonds4

About 3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 133312362) has the molecular formula C12H17ClN4OS and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile
PubChem CID133312362
Molecular FormulaC12H17ClN4OS
Molecular Weight300.81 g/mol
Exact Mass300.08
IUPAC Name3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile
SMILESCN(C)C1(CNc2snc(Cl)c2C#N)CCOCC1
InChIInChI=1S/C12H17ClN4OS/c1-17(2)12(3-5-18-6-4-12)8-15-11-9(7-14)10(13)16-19-11/h15H,3-6,8H2,1-2H3
InChIKeyJYJNHDARMLAXOP-UHFFFAOYSA-N
XLogP2.19
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile (CID 133312362) is 3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile is CN(C)C1(CNc2snc(Cl)c2C#N)CCOCC1.
What is the InChIKey of 3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is JYJNHDARMLAXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4OS/c1-17(2)12(3-5-18-6-4-12)8-15-11-9(7-14)10(13)16-19-11/h15H,3-6,8H2,1-2H3.
What are the key properties of 3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 300.81 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133312362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).