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

C11H13ClN4O2S — CID 47279328

IUPAC3-chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCCC(=O)N1CCOCC1
InChIInChI=1S/C11H13ClN4O2S/c12-10-8(7-13)11(19-15-10)14-2-1-9(17)16-3-5-18-6-4-16/h14H,1-6H2
InChIKeySHHYTHANNUYXIU-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.33
Rot. Bonds4

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

3-chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile (PubChem CID 47279328) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 3-chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile
PubChem CID47279328
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name3-chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCCC(=O)N1CCOCC1
InChIInChI=1S/C11H13ClN4O2S/c12-10-8(7-13)11(19-15-10)14-2-1-9(17)16-3-5-18-6-4-16/h14H,1-6H2
InChIKeySHHYTHANNUYXIU-UHFFFAOYSA-N
XLogP1.33
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]amino]-1,2-thiazole-4-carbonitrile
CID 56796886
3-Chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile
CID 56799945
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-(4-morpholin-4-ylbutylamino)-1,2-thiazole-4-carbonitrile
CID 47281378
3-Chloro-5-[4-(2-methoxyacetyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
CID 47281891
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile (CID 47279328) is 3-chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCCC(=O)N1CCOCC1.
What is the InChIKey of 3-chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is SHHYTHANNUYXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c12-10-8(7-13)11(19-15-10)14-2-1-9(17)16-3-5-18-6-4-16/h14H,1-6H2.
What are the key properties of 3-chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 300.77 g/mol, XLogP of 1.33, 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-morpholin-4-yl-3-oxopropyl)amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47279328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).