2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone

C25H26ClF2N3OS — CID 143704459

IUPAC2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
SMILESCC1CCN(C(=O)c2cscn2)C1.CCc1cc(F)ccc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H12N2OS.C8H6ClN.C8H8F2/c1-7-2-3-11(4-7)9(12)8-5-13-6-10-8;1-6-2-3-7(5-10)8(9)4-6;1-2-6-5-7(9)3-4-8(6)10/h5-7H,2-4H2,1H3;2-4H,1H3;3-5H,2H2,1H3
InChIKeyVIVMDDUTADIBOU-UHFFFAOYSA-N
MW490.02 g/mol
LogP6.67
Rot. Bonds2

About 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone

2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone (PubChem CID 143704459) has the molecular formula C25H26ClF2N3OS and a molecular weight of 490.02 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
PubChem CID143704459
Molecular FormulaC25H26ClF2N3OS
Molecular Weight490.02 g/mol
Exact Mass489.15
IUPAC Name2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
SMILESCC1CCN(C(=O)c2cscn2)C1.CCc1cc(F)ccc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H12N2OS.C8H6ClN.C8H8F2/c1-7-2-3-11(4-7)9(12)8-5-13-6-10-8;1-6-2-3-7(5-10)8(9)4-6;1-2-6-5-7(9)3-4-8(6)10/h5-7H,2-4H2,1H3;2-4H,1H3;3-5H,2H2,1H3
InChIKeyVIVMDDUTADIBOU-UHFFFAOYSA-N
XLogP6.67
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.02
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704109
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
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene
CID 143704363
[(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-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
CID 143480728
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704619
2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine
CID 143704139
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;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-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone?
The IUPAC name of 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone (CID 143704459) is 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone is CC1CCN(C(=O)c2cscn2)C1.CCc1cc(F)ccc1F.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone?
The InChIKey is VIVMDDUTADIBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS.C8H6ClN.C8H8F2/c1-7-2-3-11(4-7)9(12)8-5-13-6-10-8;1-6-2-3-7(5-10)8(9)4-6;1-2-6-5-7(9)3-4-8(6)10/h5-7H,2-4H2,1H3;2-4H,1H3;3-5H,2H2,1H3.
What are the key properties of 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone?
2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone has a molecular weight of 490.02 g/mol, XLogP of 6.67, 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-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 143704459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).