N-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide

C21H21ClN2O3S — CID 39736579

IUPACN-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(OCc2c(C)noc2C)cc1
InChIInChI=1S/C21H21ClN2O3S/c1-4-11-24(12-18-9-10-20(22)28-18)21(25)16-5-7-17(8-6-16)26-13-19-14(2)23-27-15(19)3/h4-10H,1,11-13H2,2-3H3
InChIKeyGQPZPTQFHYDEMH-UHFFFAOYSA-N
MW416.93 g/mol
LogP5.41
Rot. Bonds8

About N-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide

N-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide (PubChem CID 39736579) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide
PubChem CID39736579
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(OCc2c(C)noc2C)cc1
InChIInChI=1S/C21H21ClN2O3S/c1-4-11-24(12-18-9-10-20(22)28-18)21(25)16-5-7-17(8-6-16)26-13-19-14(2)23-27-15(19)3/h4-10H,1,11-13H2,2-3H3
InChIKeyGQPZPTQFHYDEMH-UHFFFAOYSA-N
XLogP5.41
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-ethylbenzamide
CID 9168070
N-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-N-prop-2-enylpyridine-3-carboxamide
CID 63973559
N-[(5-chlorothiophen-2-yl)methyl]-4-(methoxyiminomethyl)-N-prop-2-enylbenzamide
CID 102603636
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide
CID 7971440
N-[(5-chlorothiophen-2-yl)methyl]-3,4,5-trimethoxy-N-prop-2-enylbenzamide
CID 55360432
N-[(3-chlorophenyl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-ethylbenzamide
CID 55593852
N-[(4-cyanophenyl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-methylbenzamide
CID 55580007
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 55360447
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide
CID 78792313
N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide
CID 51177453
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyridine-3-carboxamide
CID 60646068
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-prop-2-enylacetamide
CID 26641405

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide (CID 39736579) is N-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide is C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(OCc2c(C)noc2C)cc1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide?
The InChIKey is GQPZPTQFHYDEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-4-11-24(12-18-9-10-20(22)28-18)21(25)16-5-7-17(8-6-16)26-13-19-14(2)23-27-15(19)3/h4-10H,1,11-13H2,2-3H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide?
N-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide has a molecular weight of 416.93 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide is sourced from PubChem (CID 39736579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).