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

C24H29ClN4O3S — CID 91259746

IUPAC5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)c(OC2CCCCC2)c1)N(C)C
InChIInChI=1S/C24H29ClN4O3S/c1-29(2)23(26)15-8-9-18(20(12-15)31-16-6-4-3-5-7-16)19-13-17(32-28-19)14-27-24(30)21-10-11-22(25)33-21/h8-13,16-17,26,28H,3-7,14H2,1-2H3,(H,27,30)/b26-23-
InChIKeyNEAVNOSWWQHTQR-RWEWTDSWSA-N
MW489.04 g/mol
LogP4.67
Rot. Bonds7

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

5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 91259746) has the molecular formula C24H29ClN4O3S and a molecular weight of 489.04 g/mol. Its IUPAC name is 5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID91259746
Molecular FormulaC24H29ClN4O3S
Molecular Weight489.04 g/mol
Exact Mass488.16
IUPAC Name5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)c(OC2CCCCC2)c1)N(C)C
InChIInChI=1S/C24H29ClN4O3S/c1-29(2)23(26)15-8-9-18(20(12-15)31-16-6-4-3-5-7-16)19-13-17(32-28-19)14-27-24(30)21-10-11-22(25)33-21/h8-13,16-17,26,28H,3-7,14H2,1-2H3,(H,27,30)/b26-23-
InChIKeyNEAVNOSWWQHTQR-RWEWTDSWSA-N
XLogP4.67
TPSA86.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
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
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-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91515602
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
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-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 70331205
5-chloro-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide;hydrochloride
CID 119621242
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
1-(5-chlorothiophen-2-yl)-2-cyclobutyloxypropan-1-one
CID 62140850

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 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) is 5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)c(OC2CCCCC2)c1)N(C)C.
What is the InChIKey of 5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is NEAVNOSWWQHTQR-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H29ClN4O3S/c1-29(2)23(26)15-8-9-18(20(12-15)31-16-6-4-3-5-7-16)19-13-17(32-28-19)14-27-24(30)21-10-11-22(25)33-21/h8-13,16-17,26,28H,3-7,14H2,1-2H3,(H,27,30)/b26-23-.
What are the key properties of 5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 489.04 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 91259746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).