1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

C28H36F2N4O2S — CID 142241845

IUPAC1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)NCCCNC)cc(-c2nccs2)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H30N4O2S.C7H6F2/c1-4-10-25(11-5-2)21(27)18-14-16(19(26)23-8-6-7-22-3)13-17(15-18)20-24-9-12-28-20;1-5-2-6(8)4-7(9)3-5/h9,12-15,22H,4-8,10-11H2,1-3H3,(H,23,26);2-4H,1H3
InChIKeyJBGCUDMTYGRLJN-UHFFFAOYSA-N
MW530.69 g/mol
LogP5.68
Rot. Bonds11

About 1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 142241845) has the molecular formula C28H36F2N4O2S and a molecular weight of 530.69 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
PubChem CID142241845
Molecular FormulaC28H36F2N4O2S
Molecular Weight530.69 g/mol
Exact Mass530.25
IUPAC Name1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)NCCCNC)cc(-c2nccs2)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H30N4O2S.C7H6F2/c1-4-10-25(11-5-2)21(27)18-14-16(19(26)23-8-6-7-22-3)13-17(15-18)20-24-9-12-28-20;1-5-2-6(8)4-7(9)3-5/h9,12-15,22H,4-8,10-11H2,1-3H3,(H,23,26);2-4H,1H3
InChIKeyJBGCUDMTYGRLJN-UHFFFAOYSA-N
XLogP5.68
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 142242779
3,5-difluoro-N-[3-(methylamino)propyl]benzamide
CID 43600831
N-butyl-4-(1,3-thiazol-2-yl)benzamide
CID 110690289
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;dihydrochloride
CID 86594201
1,3-difluoro-5-methylbenzene;N,3-dimethylbutan-1-amine;ethane;3-N-ethyl-5-methyl-1-N-[2-(1-oxopropan-2-ylamino)ethyl]-3-N-propylbenzene-1,3-dicarboxamide
CID 142262740
1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245343
1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium
CID 58715335
3-N-pentyl-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109107218
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58936486
3-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-5-methylbenzamide
CID 115668440
1-N-[(3S)-1-(3,5-difluorophenyl)-3-(hydroxymethyl)-4-(1H-imidazol-2-ylsulfanyl)-2-methylbutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142202215
N,N-diethyl-3-(1,3-thiazol-2-yl)benzamide
CID 110372127

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (CID 142241845) is 1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)NCCCNC)cc(-c2nccs2)c1.Cc1cc(F)cc(F)c1.
What is the InChIKey of 1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is JBGCUDMTYGRLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.C7H6F2/c1-4-10-25(11-5-2)21(27)18-14-16(19(26)23-8-6-7-22-3)13-17(15-18)20-24-9-12-28-20;1-5-2-6(8)4-7(9)3-5/h9,12-15,22H,4-8,10-11H2,1-3H3,(H,23,26);2-4H,1H3.
What are the key properties of 1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 530.69 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;1-N-[3-(methylamino)propyl]-3-N,3-N-dipropyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 142241845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).