3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile

C15H14ClN3OS — CID 95584097

IUPAC3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile
SMILESC[C@H]1CN(c2snc(Cl)c2C#N)C[C@H](c2ccccc2)O1
InChIInChI=1S/C15H14ClN3OS/c1-10-8-19(15-12(7-17)14(16)18-21-15)9-13(20-10)11-5-3-2-4-6-11/h2-6,10,13H,8-9H2,1H3/t10-,13+/m0/s1
InChIKeyNQKWAFZIXWSULK-GXFFZTMASA-N
MW319.82 g/mol
LogP3.63
Rot. Bonds2

About 3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile

3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile (PubChem CID 95584097) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile
PubChem CID95584097
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile
SMILESC[C@H]1CN(c2snc(Cl)c2C#N)C[C@H](c2ccccc2)O1
InChIInChI=1S/C15H14ClN3OS/c1-10-8-19(15-12(7-17)14(16)18-21-15)9-13(20-10)11-5-3-2-4-6-11/h2-6,10,13H,8-9H2,1H3/t10-,13+/m0/s1
InChIKeyNQKWAFZIXWSULK-GXFFZTMASA-N
XLogP3.63
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridazine-4-carbonitrile
CID 100841358
3-chloro-5-[2-(furan-2-yl)morpholin-4-yl]-1,2-thiazole-4-carbonitrile
CID 133347080
2-fluoro-6-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]benzonitrile
CID 133330519
3-chloro-5-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
CID 133390666
5-chloro-6-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]pyridine-3-carboxamide
CID 95584099
2-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]pyridine-3-carbonitrile
CID 133330522
2-methyl-6-phenyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)morpholine
CID 47983394
5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-chloro-1,2-thiazole-4-carbonitrile
CID 95622923
3-chloro-5-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile
CID 146089021
4-chloro-2-(2,4-difluorophenyl)-5-(2-methyl-6-phenylmorpholin-4-yl)pyridazin-3-one
CID 47983429
(2R,6R)-2-methyl-6-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 100841353
(2S,5S)-2-methyl-5-phenyloxolane
CID 71447018

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile (CID 95584097) is 3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile is C[C@H]1CN(c2snc(Cl)c2C#N)C[C@H](c2ccccc2)O1.
What is the InChIKey of 3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile?
The InChIKey is NQKWAFZIXWSULK-GXFFZTMASA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-10-8-19(15-12(7-17)14(16)18-21-15)9-13(20-10)11-5-3-2-4-6-11/h2-6,10,13H,8-9H2,1H3/t10-,13+/m0/s1.
What are the key properties of 3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile has a molecular weight of 319.82 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 95584097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).