3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile

C13H19ClN4OS — CID 94190146

IUPAC3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile
SMILESC[C@@H]1CN(CCCNc2snc(Cl)c2C#N)C[C@H](C)O1
InChIInChI=1S/C13H19ClN4OS/c1-9-7-18(8-10(2)19-9)5-3-4-16-13-11(6-15)12(14)17-20-13/h9-10,16H,3-5,7-8H2,1-2H3/t9-,10+
InChIKeySSRILFDGBLTCGU-AOOOYVTPSA-N
MW314.84 g/mol
LogP2.58
Rot. Bonds5

About 3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 94190146) has the molecular formula C13H19ClN4OS and a molecular weight of 314.84 g/mol. Its IUPAC name is 3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile
PubChem CID94190146
Molecular FormulaC13H19ClN4OS
Molecular Weight314.84 g/mol
Exact Mass314.10
IUPAC Name3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile
SMILESC[C@@H]1CN(CCCNc2snc(Cl)c2C#N)C[C@H](C)O1
InChIInChI=1S/C13H19ClN4OS/c1-9-7-18(8-10(2)19-9)5-3-4-16-13-11(6-15)12(14)17-20-13/h9-10,16H,3-5,7-8H2,1-2H3/t9-,10+
InChIKeySSRILFDGBLTCGU-AOOOYVTPSA-N
XLogP2.58
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile (CID 94190146) is 3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile is C[C@@H]1CN(CCCNc2snc(Cl)c2C#N)C[C@H](C)O1.
What is the InChIKey of 3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is SSRILFDGBLTCGU-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H19ClN4OS/c1-9-7-18(8-10(2)19-9)5-3-4-16-13-11(6-15)12(14)17-20-13/h9-10,16H,3-5,7-8H2,1-2H3/t9-,10+.
What are the key properties of 3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 314.84 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 94190146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).