3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C19H21ClN2O4S — CID 55876165

IUPAC3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C19H21ClN2O4S/c1-4-22(11-12-5-6-14(24-2)15(9-12)25-3)19(23)16-10-13(21-26-16)17-7-8-18(20)27-17/h5-9,16H,4,10-11H2,1-3H3
InChIKeyWBWQPAPCMOOSHT-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.96
Rot. Bonds7

About 3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 55876165) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID55876165
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C19H21ClN2O4S/c1-4-22(11-12-5-6-14(24-2)15(9-12)25-3)19(23)16-10-13(21-26-16)17-7-8-18(20)27-17/h5-9,16H,4,10-11H2,1-3H3
InChIKeyWBWQPAPCMOOSHT-UHFFFAOYSA-N
XLogP3.96
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyloxolane-2-carboxamide
CID 78808324
cis-(1S,3R)-3-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylcyclopentane-1-carboxamide
CID 124683673
(5R)-3-(5-chlorothiophen-2-yl)-N-methyl-N-(1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94192152
3-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55875270
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylcyclopropane-1-carboxamide
CID 33183109
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylcyclopropane-1-carboxamide
CID 51292234
3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 71939531
(5S)-N,N-dibenzyl-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29095200
3-(5-chlorothiophen-2-yl)-N-[6-(diethylamino)-3-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55881159
3-(5-chlorothiophen-2-yl)-N-(1-methylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47061847
3-cyclopropyl-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea
CID 86916160
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(5-chlorothiophen-2-yl)-N-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55875600

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 55876165) is 3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)C1CC(c2ccc(Cl)s2)=NO1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is WBWQPAPCMOOSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-4-22(11-12-5-6-14(24-2)15(9-12)25-3)19(23)16-10-13(21-26-16)17-7-8-18(20)27-17/h5-9,16H,4,10-11H2,1-3H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 55876165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).