5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

C24H23Cl2N3O2S — CID 91245594

IUPAC5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILESCN(C)Cc1ccc(Cl)cc1-c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)cc1
InChIInChI=1S/C24H23Cl2N3O2S/c1-29(2)14-17-7-8-18(25)11-20(17)15-3-5-16(6-4-15)21-12-19(31-28-21)13-27-24(30)22-9-10-23(26)32-22/h3-12,19,28H,13-14H2,1-2H3,(H,27,30)
InChIKeyASHGIVGVHMMMAH-UHFFFAOYSA-N
MW488.44 g/mol
LogP5.46
Rot. Bonds7

About 5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 91245594) has the molecular formula C24H23Cl2N3O2S and a molecular weight of 488.44 g/mol. Its IUPAC name is 5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID91245594
Molecular FormulaC24H23Cl2N3O2S
Molecular Weight488.44 g/mol
Exact Mass487.09
IUPAC Name5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILESCN(C)Cc1ccc(Cl)cc1-c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)cc1
InChIInChI=1S/C24H23Cl2N3O2S/c1-29(2)14-17-7-8-18(25)11-20(17)15-3-5-16(6-4-15)21-12-19(31-28-21)13-27-24(30)22-9-10-23(26)32-22/h3-12,19,28H,13-14H2,1-2H3,(H,27,30)
InChIKeyASHGIVGVHMMMAH-UHFFFAOYSA-N
XLogP5.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91515602
N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 91555589
5-chloro-N-[[3-[4-(3-methoxy-2-oxo-1H-pyridin-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91540257
5-chloro-N-[[3-[4-(1-methylimidazolidin-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91445308
5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91606729
5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91474816
ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 91397695
5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91259746
5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 90777494
5-chloro-N-[2-(dimethylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 9480604
5-chloro-N-[(2,5-dimethylfuran-3-yl)methyl]thiophene-2-carboxamide
CID 90536055
N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 123278250

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (CID 91245594) is 5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is CN(C)Cc1ccc(Cl)cc1-c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)cc1.
What is the InChIKey of 5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ASHGIVGVHMMMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2S/c1-29(2)14-17-7-8-18(25)11-20(17)15-3-5-16(6-4-15)21-12-19(31-28-21)13-27-24(30)22-9-10-23(26)32-22/h3-12,19,28H,13-14H2,1-2H3,(H,27,30).
What are the key properties of 5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 488.44 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 91245594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).