2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

C26H29ClFN3OS — CID 143704109

IUPAC2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCCc1cc(F)ccc1C.C[C@H]1CCN(C(=O)c2cscn2)C1.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H11F.C9H12N2OS.C8H6ClN/c1-3-8-6-9(10)5-4-7(8)2;1-7-2-3-11(4-7)9(12)8-5-13-6-10-8;1-6-2-3-7(5-10)8(9)4-6/h4-6H,3H2,1-2H3;5-7H,2-4H2,1H3;2-4H,1H3/t;7-;/m.0./s1
InChIKeyDKRHMFZYTCKWCX-IXSARBFQSA-N
MW486.06 g/mol
LogP6.84
Rot. Bonds2

About 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 143704109) has the molecular formula C26H29ClFN3OS and a molecular weight of 486.06 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID143704109
Molecular FormulaC26H29ClFN3OS
Molecular Weight486.06 g/mol
Exact Mass485.17
IUPAC Name2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCCc1cc(F)ccc1C.C[C@H]1CCN(C(=O)c2cscn2)C1.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H11F.C9H12N2OS.C8H6ClN/c1-3-8-6-9(10)5-4-7(8)2;1-7-2-3-11(4-7)9(12)8-5-13-6-10-8;1-6-2-3-7(5-10)8(9)4-6/h4-6H,3H2,1-2H3;5-7H,2-4H2,1H3;2-4H,1H3/t;7-;/m.0./s1
InChIKeyDKRHMFZYTCKWCX-IXSARBFQSA-N
XLogP6.84
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 143704459
2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone
CID 143704354
2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene
CID 143704228
1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one
CID 143704660
[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110
2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 143704625
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704619
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
CID 143480728
3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene
CID 143704594
2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 143704534
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene
CID 143704363
2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 143704651

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 143704109) is 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is CCc1cc(F)ccc1C.C[C@H]1CCN(C(=O)c2cscn2)C1.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is DKRHMFZYTCKWCX-IXSARBFQSA-N. The full InChI is InChI=1S/C9H11F.C9H12N2OS.C8H6ClN/c1-3-8-6-9(10)5-4-7(8)2;1-7-2-3-11(4-7)9(12)8-5-13-6-10-8;1-6-2-3-7(5-10)8(9)4-6/h4-6H,3H2,1-2H3;5-7H,2-4H2,1H3;2-4H,1H3/t;7-;/m.0./s1.
What are the key properties of 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 486.06 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 143704109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).