3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile

C13H17ClN4O2S — CID 56796886

IUPAC3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile
SMILESCC1CN(C(=O)CCNc2snc(Cl)c2C#N)CC(C)O1
InChIInChI=1S/C13H17ClN4O2S/c1-8-6-18(7-9(2)20-8)11(19)3-4-16-13-10(5-15)12(14)17-21-13/h8-9,16H,3-4,6-7H2,1-2H3
InChIKeyCLBCJDPCTBJHOC-UHFFFAOYSA-N
MW328.83 g/mol
LogP2.11
Rot. Bonds4

About 3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 56796886) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID56796886
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile
SMILESCC1CN(C(=O)CCNc2snc(Cl)c2C#N)CC(C)O1
InChIInChI=1S/C13H17ClN4O2S/c1-8-6-18(7-9(2)20-8)11(19)3-4-16-13-10(5-15)12(14)17-21-13/h8-9,16H,3-4,6-7H2,1-2H3
InChIKeyCLBCJDPCTBJHOC-UHFFFAOYSA-N
XLogP2.11
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile with MolForge

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Related Compounds

3-Chloro-5-[(2-morpholinoethyl)amino]-4-isothiazolecarbonitrile
CID 3787752
5-[[3-(4-Acetylpiperazin-1-yl)-3-oxopropyl]amino]-3-chloro-1,2-thiazole-4-carbonitrile
CID 53603333
5-[2-(4-Acetylpiperazin-1-yl)ethylamino]-3-chloro-1,2-thiazole-4-carbonitrile
CID 56796801
3-Chloro-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-1,2-thiazole-4-carbonitrile
CID 47214821
3-Chloro-5-(2-morpholin-4-ium-4-ylethylamino)-1,2-thiazole-4-carbonitrile
CID 7101845
3-Chloro-5-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-1,2-thiazole-4-carbonitrile
CID 47279236
3-Chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile
CID 47279328
3-Chloro-5-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile
CID 47281378
4-(3-Chloro-4-cyano-1,2-thiazol-5-yl)morpholine-2-carboxamide
CID 49432724
2-[4-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 60498871
1-(3-chloro-4-cyano-1,2-thiazol-5-yl)-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 71890791
3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile
CID 94190146

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile (CID 56796886) is 3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile is CC1CN(C(=O)CCNc2snc(Cl)c2C#N)CC(C)O1.
What is the InChIKey of 3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is CLBCJDPCTBJHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-8-6-18(7-9(2)20-8)11(19)3-4-16-13-10(5-15)12(14)17-21-13/h8-9,16H,3-4,6-7H2,1-2H3.
What are the key properties of 3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 328.83 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 56796886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).